/3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp

JOB |

Atomic coordinates [Å]

127
/3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp
Pd	-0.054580	-0.713650	0.508210
O	-0.501180	-1.487380	2.324040
H	0.281970	-2.019010	2.567970
O	0.420220	-0.498750	-2.050890
H	0.450640	0.370360	-1.569370
C	1.849420	-1.280300	0.876470
C	2.528060	-1.988100	-0.118540
C	2.532430	-1.076540	2.118800
C	3.844300	-1.490450	2.308430
C	4.567140	-2.149620	1.272510
C	3.880980	-2.420840	0.032680
C	4.587010	-3.096930	-1.006280
C	5.912150	-3.472640	-0.840370
C	6.590250	-3.195930	0.378310
C	5.927470	-2.551130	1.412930
H	2.008920	-0.573510	2.944810
H	4.349480	-1.302410	3.270120
H	2.023920	-2.265770	-1.061250
H	7.641740	-3.497850	0.498670
H	6.445450	-2.338540	2.361690
H	4.060970	-3.309470	-1.950880
H	6.444360	-3.987470	-1.654950
P	-2.379160	-0.954350	-0.111930
C	-2.315760	-2.629040	-0.969250
C	-1.554960	-3.679580	-0.137570
C	-1.335470	-4.967520	-0.942430
H	-0.811860	-5.719600	-0.315580
C	-2.651620	-5.539010	-1.483580
H	-3.281960	-5.873230	-0.628490
H	-2.462140	-6.441380	-2.102550
C	-3.423600	-4.487160	-2.289440
H	-4.396980	-4.895710	-2.634680
H	-2.848080	-4.230050	-3.207390
H	-0.654850	-4.744790	-1.795370
H	-2.127940	-3.909420	0.788270
H	-0.587150	-3.257010	0.202300
C	-3.650710	-3.208020	-1.468510
H	-4.288440	-3.456360	-0.592270
H	-4.214480	-2.465460	-2.070300
H	-1.677620	-2.397810	-1.852560
C	-3.596250	-1.181410	1.309790
C	-3.296350	-0.240130	2.491720
H	-2.220130	-0.308290	2.741720
C	-4.156630	-0.593380	3.711360
H	-3.936310	0.107730	4.544500
H	-3.865410	-1.605540	4.071810
C	-5.652900	-0.580960	3.377180
H	-6.256850	-0.887500	4.257370
H	-5.962690	0.460740	3.132920
C	-5.959040	-1.485100	2.176810
H	-5.763440	-2.545000	2.456010
H	-7.035120	-1.426430	1.907620
H	-3.515300	0.808280	2.189390
H	-3.350610	-2.212010	1.653510
C	-5.094380	-1.124430	0.957970
H	-5.352770	-0.092270	0.631640
H	-5.342020	-1.791470	0.109340
C	-3.295020	0.116900	-1.360470
H	-4.347660	-0.243140	-1.365330
C	-2.755480	0.005490	-2.797780
H	-2.800240	-1.042780	-3.154460
H	-1.680980	0.282690	-2.816580
C	-3.548860	0.905820	-3.756620
H	-4.598960	0.539410	-3.815670
H	-3.132130	0.822730	-4.782540
C	-3.552560	2.367940	-3.296640
C	-4.064000	2.496570	-1.857460
H	-5.143620	2.226540	-1.824420
H	-3.996600	3.550630	-1.512250
H	-2.514310	2.765060	-3.347830
H	-4.158800	2.994220	-3.984440
C	-3.286800	1.583790	-0.900290
H	-3.691030	1.674820	0.128900
H	-2.227700	1.916760	-0.842190
P	0.886520	1.973360	0.044110
C	0.293500	2.693970	1.683460
C	-1.242870	2.738460	1.749150
C	-1.752300	3.308020	3.079770
H	-1.459810	4.380290	3.156100
H	-2.863120	3.287740	3.090880
C	-1.188850	2.540110	4.279980
H	-1.525110	3.001770	5.232230
H	-1.590320	1.503270	4.268460
C	0.340660	2.478950	4.216160
H	0.759370	3.504140	4.339450
H	0.740660	1.874300	5.057220
H	-1.665040	3.320860	0.910030
H	-1.605510	1.697470	1.625150
H	0.696220	3.731810	1.741370
C	0.820640	1.885810	2.884080
H	1.927170	1.833200	2.876340
H	0.441000	0.842980	2.791270
C	0.782570	3.423460	-1.201780
C	0.619630	2.878690	-2.634100
H	1.368550	2.089280	-2.847250
C	0.715060	3.996560	-3.681650
H	1.744870	4.419740	-3.666260
H	0.564890	3.577370	-4.698870
C	-0.296880	5.114960	-3.404710
H	-0.176160	5.940580	-4.137020
H	-1.326470	4.717440	-3.550570
C	-0.164120	5.642900	-1.971460
H	0.821340	6.148050	-1.855220
H	-0.936200	6.414730	-1.767810
H	-0.372280	2.380730	-2.714430
H	1.778260	3.917860	-1.137370
C	-0.270610	4.511290	-0.936770
H	-0.163240	4.926580	0.085440
H	-1.288930	4.067700	-0.996440
C	2.752190	1.889600	0.284800
C	3.468140	1.410090	-0.991030
H	2.981590	0.489330	-1.372880
C	4.955680	1.140190	-0.726070
H	5.044250	0.289940	-0.015920
H	5.455960	0.815580	-1.662520
C	5.650220	2.375560	-0.141590
H	6.713350	2.151110	0.086470
H	5.658500	3.187810	-0.903950
C	4.928170	2.877210	1.115150
H	5.014520	2.109300	1.916310
H	5.415460	3.795670	1.505640
H	3.372720	2.181210	-1.788410
H	2.861280	1.076780	1.033140
C	3.437910	3.145790	0.847060
H	2.943710	3.483260	1.780770
H	3.346190	3.986090	0.122220
H	1.347540	-0.802660	-1.983340

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	O2	2.023697
Pd1	C6	2.020377
Pd1	P23	2.417888
O2	H3	0.977474
O4	H5	0.994052
O4	H127	0.978185
C6	C8	1.432273
C6	C7	1.396989
C7	C11	1.428469
C7	H18	1.104518
C8	C9	1.388627
C8	H16	1.099725
C9	C10	1.424827
C9	H17	1.102458
C10	C15	1.425281
C10	C11	1.442759
C11	C12	1.426539
C12	C13	1.387328
C12	H21	1.101890
C13	C14	1.421819
C13	H22	1.100835
C14	C15	1.387618
C14	H19	1.100579
C15	H20	1.101655
P23	C41	1.885246
P23	C24	1.882446
P23	C58	1.882878
C24	H40	1.113969
C24	C37	1.538366
C24	C25	1.540825
C25	H36	1.109384
C25	H35	1.112795
C25	C26	1.534524
C26	H27	1.110285
C26	H34	1.113714
C26	C28	1.533524
C28	H30	1.110540
C28	C31	1.533542
C28	H29	1.113647
C31	H33	1.113535
C31	H32	1.110663
C31	C37	1.536784
C37	H38	1.111831
C37	H39	1.109677
C41	C42	1.540424
C41	H54	1.113831
C41	C55	1.539941
C42	H53	1.112882
C42	C44	1.533750
C42	H43	1.106976
C44	H46	1.113194
C44	C47	1.533184
C44	H45	1.110954
C47	H48	1.110611
C47	C50	1.533649
C47	H49	1.113899
C50	H52	1.110790
C50	H51	1.113373
C50	C55	1.537300
C55	H57	1.107448
C55	H56	1.112929
C58	C72	1.537400
C58	C60	1.539278
C58	H59	1.112521
C60	H62	1.109839
C60	C63	1.536040
C60	H61	1.108194
C63	C66	1.532772
C63	H64	1.113756
C63	H65	1.110441
C66	C67	1.532761
C66	H71	1.110325
C66	H70	1.112784
C67	C72	1.534074
C67	H69	1.111195
C67	H68	1.113367
C72	H73	1.109469
C72	H74	1.111727
P75	C110	1.882995
P75	C76	1.886377
P75	C93	1.914638
C76	H89	1.114742
C76	C90	1.540288
C76	C77	1.538417
C77	C78	1.534427
C77	H87	1.105233
C77	H88	1.109299
C78	H79	1.114064
C78	C81	1.532209
C78	H80	1.111061
C81	H83	1.111912
C81	H82	1.110397
C81	C84	1.532062
C84	H86	1.110398
C84	C90	1.535133
C84	H85	1.114241
C90	H91	1.107807
C90	H92	1.113658
C93	H106	1.113543
C93	C107	1.537138
C93	C94	1.541059
C94	C96	1.534960
C94	H105	1.112790
C94	H95	1.108820
C96	H97	1.113475
C96	H98	1.110409
C96	C99	1.533472
C99	C102	1.533151
C99	H100	1.110180
C99	H101	1.113262
C102	C107	1.537031
C102	H103	1.113472
C102	H104	1.110541
C107	H108	1.108561
C107	H109	1.112344
C110	C124	1.537648
C110	C111	1.539564
C110	H123	1.110221
C111	H112	1.109207
C111	C113	1.534870
C111	H122	1.113349
C113	H114	1.111343
C113	H115	1.110221
C113	C116	1.533017
C116	C119	1.533755
C116	H117	1.110241
C116	H118	1.114007
C119	C124	1.537817
C119	H120	1.113104
C119	H121	1.110632
C124	H126	1.113512
C124	H125	1.109024

Solvation input


CPCM Dielectric	-0.01364497Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-2752.46749895	Eh
Nuclear Repulsion	8964.78910836	Eh
Electronic Energy	-11717.25660730	Eh
One Electron Energy	-21681.06794752	Eh
Two Electron Energy	9963.81134022	Eh
Potential Energy	-5416.35428208	Eh
Kinetic Energy	2663.88678313	Eh
Virial Ratio	2.03325243
MP2 Energy	-2756.73299789	Eh
Dispersion correction	-0.115992333	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.95611	30.43740	-0.51871
y	83.73717	-82.07411	1.66306
z	-35.84817	34.54465	-1.30352
μ [Debye]			5.53037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2752.46749895	Eh
CPCM Dielectric	-0.01364497	Eh
Nuclear Repulsion	8964.78910836	Eh
MP2 Energy	-2756.73299789	Eh
Dispersion correction	-0.115992333	Eh

JOB |

Atomic coordinates [Å]

127
/3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp
Pd	-0.054580	-0.713650	0.508210
O	-0.501180	-1.487380	2.324040
H	0.281970	-2.019010	2.567970
O	0.420220	-0.498750	-2.050890
H	0.450640	0.370360	-1.569370
C	1.849420	-1.280300	0.876470
C	2.528060	-1.988100	-0.118540
C	2.532430	-1.076540	2.118800
C	3.844300	-1.490450	2.308430
C	4.567140	-2.149620	1.272510
C	3.880980	-2.420840	0.032680
C	4.587010	-3.096930	-1.006280
C	5.912150	-3.472640	-0.840370
C	6.590250	-3.195930	0.378310
C	5.927470	-2.551130	1.412930
H	2.008920	-0.573510	2.944810
H	4.349480	-1.302410	3.270120
H	2.023920	-2.265770	-1.061250
H	7.641740	-3.497850	0.498670
H	6.445450	-2.338540	2.361690
H	4.060970	-3.309470	-1.950880
H	6.444360	-3.987470	-1.654950
P	-2.379160	-0.954350	-0.111930
C	-2.315760	-2.629040	-0.969250
C	-1.554960	-3.679580	-0.137570
C	-1.335470	-4.967520	-0.942430
H	-0.811860	-5.719600	-0.315580
C	-2.651620	-5.539010	-1.483580
H	-3.281960	-5.873230	-0.628490
H	-2.462140	-6.441380	-2.102550
C	-3.423600	-4.487160	-2.289440
H	-4.396980	-4.895710	-2.634680
H	-2.848080	-4.230050	-3.207390
H	-0.654850	-4.744790	-1.795370
H	-2.127940	-3.909420	0.788270
H	-0.587150	-3.257010	0.202300
C	-3.650710	-3.208020	-1.468510
H	-4.288440	-3.456360	-0.592270
H	-4.214480	-2.465460	-2.070300
H	-1.677620	-2.397810	-1.852560
C	-3.596250	-1.181410	1.309790
C	-3.296350	-0.240130	2.491720
H	-2.220130	-0.308290	2.741720
C	-4.156630	-0.593380	3.711360
H	-3.936310	0.107730	4.544500
H	-3.865410	-1.605540	4.071810
C	-5.652900	-0.580960	3.377180
H	-6.256850	-0.887500	4.257370
H	-5.962690	0.460740	3.132920
C	-5.959040	-1.485100	2.176810
H	-5.763440	-2.545000	2.456010
H	-7.035120	-1.426430	1.907620
H	-3.515300	0.808280	2.189390
H	-3.350610	-2.212010	1.653510
C	-5.094380	-1.124430	0.957970
H	-5.352770	-0.092270	0.631640
H	-5.342020	-1.791470	0.109340
C	-3.295020	0.116900	-1.360470
H	-4.347660	-0.243140	-1.365330
C	-2.755480	0.005490	-2.797780
H	-2.800240	-1.042780	-3.154460
H	-1.680980	0.282690	-2.816580
C	-3.548860	0.905820	-3.756620
H	-4.598960	0.539410	-3.815670
H	-3.132130	0.822730	-4.782540
C	-3.552560	2.367940	-3.296640
C	-4.064000	2.496570	-1.857460
H	-5.143620	2.226540	-1.824420
H	-3.996600	3.550630	-1.512250
H	-2.514310	2.765060	-3.347830
H	-4.158800	2.994220	-3.984440
C	-3.286800	1.583790	-0.900290
H	-3.691030	1.674820	0.128900
H	-2.227700	1.916760	-0.842190
P	0.886520	1.973360	0.044110
C	0.293500	2.693970	1.683460
C	-1.242870	2.738460	1.749150
C	-1.752300	3.308020	3.079770
H	-1.459810	4.380290	3.156100
H	-2.863120	3.287740	3.090880
C	-1.188850	2.540110	4.279980
H	-1.525110	3.001770	5.232230
H	-1.590320	1.503270	4.268460
C	0.340660	2.478950	4.216160
H	0.759370	3.504140	4.339450
H	0.740660	1.874300	5.057220
H	-1.665040	3.320860	0.910030
H	-1.605510	1.697470	1.625150
H	0.696220	3.731810	1.741370
C	0.820640	1.885810	2.884080
H	1.927170	1.833200	2.876340
H	0.441000	0.842980	2.791270
C	0.782570	3.423460	-1.201780
C	0.619630	2.878690	-2.634100
H	1.368550	2.089280	-2.847250
C	0.715060	3.996560	-3.681650
H	1.744870	4.419740	-3.666260
H	0.564890	3.577370	-4.698870
C	-0.296880	5.114960	-3.404710
H	-0.176160	5.940580	-4.137020
H	-1.326470	4.717440	-3.550570
C	-0.164120	5.642900	-1.971460
H	0.821340	6.148050	-1.855220
H	-0.936200	6.414730	-1.767810
H	-0.372280	2.380730	-2.714430
H	1.778260	3.917860	-1.137370
C	-0.270610	4.511290	-0.936770
H	-0.163240	4.926580	0.085440
H	-1.288930	4.067700	-0.996440
C	2.752190	1.889600	0.284800
C	3.468140	1.410090	-0.991030
H	2.981590	0.489330	-1.372880
C	4.955680	1.140190	-0.726070
H	5.044250	0.289940	-0.015920
H	5.455960	0.815580	-1.662520
C	5.650220	2.375560	-0.141590
H	6.713350	2.151110	0.086470
H	5.658500	3.187810	-0.903950
C	4.928170	2.877210	1.115150
H	5.014520	2.109300	1.916310
H	5.415460	3.795670	1.505640
H	3.372720	2.181210	-1.788410
H	2.861280	1.076780	1.033140
C	3.437910	3.145790	0.847060
H	2.943710	3.483260	1.780770
H	3.346190	3.986090	0.122220
H	1.347540	-0.802660	-1.983340

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	O2	2.023697
Pd1	C6	2.020377
Pd1	P23	2.417888
O2	H3	0.977474
O4	H5	0.994052
O4	H127	0.978185
C6	C8	1.432273
C6	C7	1.396989
C7	C11	1.428469
C7	H18	1.104518
C8	C9	1.388627
C8	H16	1.099725
C9	C10	1.424827
C9	H17	1.102458
C10	C15	1.425281
C10	C11	1.442759
C11	C12	1.426539
C12	C13	1.387328
C12	H21	1.101890
C13	C14	1.421819
C13	H22	1.100835
C14	C15	1.387618
C14	H19	1.100579
C15	H20	1.101655
P23	C41	1.885246
P23	C24	1.882446
P23	C58	1.882878
C24	H40	1.113969
C24	C37	1.538366
C24	C25	1.540825
C25	H36	1.109384
C25	H35	1.112795
C25	C26	1.534524
C26	H27	1.110285
C26	H34	1.113714
C26	C28	1.533524
C28	H30	1.110540
C28	C31	1.533542
C28	H29	1.113647
C31	H33	1.113535
C31	H32	1.110663
C31	C37	1.536784
C37	H38	1.111831
C37	H39	1.109677
C41	C42	1.540424
C41	H54	1.113831
C41	C55	1.539941
C42	H53	1.112882
C42	C44	1.533750
C42	H43	1.106976
C44	H46	1.113194
C44	C47	1.533184
C44	H45	1.110954
C47	H48	1.110611
C47	C50	1.533649
C47	H49	1.113899
C50	H52	1.110790
C50	H51	1.113373
C50	C55	1.537300
C55	H57	1.107448
C55	H56	1.112929
C58	C72	1.537400
C58	C60	1.539278
C58	H59	1.112521
C60	H62	1.109839
C60	C63	1.536040
C60	H61	1.108194
C63	C66	1.532772
C63	H64	1.113756
C63	H65	1.110441
C66	C67	1.532761
C66	H71	1.110325
C66	H70	1.112784
C67	C72	1.534074
C67	H69	1.111195
C67	H68	1.113367
C72	H73	1.109469
C72	H74	1.111727
P75	C110	1.882995
P75	C76	1.886377
P75	C93	1.914638
C76	H89	1.114742
C76	C90	1.540288
C76	C77	1.538417
C77	C78	1.534427
C77	H87	1.105233
C77	H88	1.109299
C78	H79	1.114064
C78	C81	1.532209
C78	H80	1.111061
C81	H83	1.111912
C81	H82	1.110397
C81	C84	1.532062
C84	H86	1.110398
C84	C90	1.535133
C84	H85	1.114241
C90	H91	1.107807
C90	H92	1.113658
C93	H106	1.113543
C93	C107	1.537138
C93	C94	1.541059
C94	C96	1.534960
C94	H105	1.112790
C94	H95	1.108820
C96	H97	1.113475
C96	H98	1.110409
C96	C99	1.533472
C99	C102	1.533151
C99	H100	1.110180
C99	H101	1.113262
C102	C107	1.537031
C102	H103	1.113472
C102	H104	1.110541
C107	H108	1.108561
C107	H109	1.112344
C110	C124	1.537648
C110	C111	1.539564
C110	H123	1.110221
C111	H112	1.109207
C111	C113	1.534870
C111	H122	1.113349
C113	H114	1.111343
C113	H115	1.110221
C113	C116	1.533017
C116	C119	1.533755
C116	H117	1.110241
C116	H118	1.114007
C119	C124	1.537817
C119	H120	1.113104
C119	H121	1.110632
C124	H126	1.113512
C124	H125	1.109024

Solvation input


CPCM Dielectric	-0.01364497Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-2752.46749698	Eh
Nuclear Repulsion	8964.78910836	Eh
Electronic Energy	-11717.25660534	Eh
One Electron Energy	-21681.06796925	Eh
Two Electron Energy	9963.81136391	Eh
Potential Energy	-5416.35427604	Eh
Kinetic Energy	2663.88677906	Eh
Virial Ratio	2.03325243
MP2 Energy	-2756.7329966	Eh
Dispersion correction	-0.115992333	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.95611	30.43740	-0.51871
y	83.73717	-82.07411	1.66306
z	-35.84817	34.54465	-1.30351
μ [Debye]			5.53037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2752.46749698	Eh
CPCM Dielectric	-0.01364497	Eh
Nuclear Repulsion	8964.78910836	Eh
MP2 Energy	-2756.7329966	Eh
Dispersion correction	-0.115992333	Eh

Report data

This HTML file

Title:	/3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4834
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C46H76O2P2Pd
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results