/3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-orcasp 3d-pcpt3-44-ts-t3-p1-orcasp

JOB |

Atomic coordinates [Å]

109
/3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-orcasp 3d-pcpt3-44-ts-t3-p1-orcasp
Pd	-0.310000	-0.708000	0.521530
O	-1.101450	-1.619190	2.144110
H	-0.387890	-2.207040	2.461610
O	0.448380	-0.236890	-1.922880
H	0.675200	0.494890	-1.281700
C	1.521750	-1.241170	1.207660
C	2.512680	-1.639600	0.310410
C	1.843380	-1.295580	2.602020
C	3.108110	-1.655820	3.048360
C	4.137920	-2.017520	2.132520
C	3.820170	-2.032850	0.725550
C	4.835730	-2.415850	-0.201310
C	6.110170	-2.748930	0.233780
C	6.425370	-2.721900	1.620180
C	5.456130	-2.367140	2.547630
H	1.071700	-1.029680	3.341310
H	3.333980	-1.659080	4.127280
H	2.326980	-1.656860	-0.777780
H	7.439630	-2.987730	1.954570
H	5.691830	-2.351190	3.623620
H	4.589830	-2.439050	-1.275330
H	6.883000	-3.037130	-0.495190
P	-2.509560	-0.778080	-0.425470
C	-2.657650	-2.452540	-1.257690
C	-2.039830	-3.592710	-0.387220
C	-0.770790	-4.020290	-1.138970
H	0.055280	-3.320520	-0.879860
H	-0.433250	-5.042610	-0.873860
C	-1.154520	-3.854260	-2.613470
H	-1.829940	-4.682630	-2.921270
H	-0.288290	-3.864100	-3.306800
H	-1.813940	-3.260440	0.645140
H	-2.756790	-4.438310	-0.328450
C	-1.908190	-2.512680	-2.624550
H	-2.601860	-2.409980	-3.482470
H	-1.172630	-1.687320	-2.697430
H	-3.742840	-2.629950	-1.406770
C	-3.961520	-0.747820	0.752110
H	-4.866280	-0.544530	0.135720
C	-3.831600	0.331560	1.855970
H	-4.188100	1.322740	1.511770
C	-4.633150	-0.204820	3.076600
H	-5.432360	0.492330	3.399030
C	-5.197540	-1.571540	2.632040
H	-6.209330	-1.443330	2.188880
H	-5.297380	-2.292130	3.468720
H	-3.951480	-0.334670	3.941230
H	-2.762570	0.433400	2.122630
C	-4.215870	-2.043330	1.551600
H	-4.608210	-2.871820	0.929130
H	-3.261430	-2.365660	2.015240
C	-3.022450	0.389360	-1.799470
H	-2.156220	0.353940	-2.489510
C	-4.329240	0.005220	-2.554240
H	-4.955530	-0.676050	-1.939500
H	-4.119530	-0.531420	-3.499700
C	-5.083640	1.330210	-2.763310
H	-6.172450	1.189540	-2.919940
C	-4.739890	2.131550	-1.501090
H	-4.974460	3.212240	-1.580790
H	-5.314130	1.735210	-0.635270
H	-4.688170	1.858640	-3.658060
C	-3.239610	1.855700	-1.314830
H	-2.657130	2.542450	-1.962930
H	-2.891500	2.028430	-0.277970
P	0.913210	2.058380	0.221450
C	0.411750	2.778780	1.875080
C	0.869750	1.959340	3.120090
C	-0.424980	1.505270	3.818970
H	-0.772850	0.545210	3.375560
H	-0.288970	1.341670	4.907090
C	-1.424410	2.620110	3.486100
H	-1.212330	3.527170	4.094180
H	-2.481590	2.339230	3.667920
H	1.515550	1.103700	2.857050
H	1.464650	2.616930	3.787530
C	-1.130730	2.892790	2.004240
H	-1.523480	3.862660	1.638780
H	-1.606830	2.090060	1.401400
H	0.868770	3.790650	1.904460
C	2.745740	2.437320	0.123540
H	2.847790	3.542060	0.201780
C	3.401700	1.965100	-1.211590
H	3.517330	2.821700	-1.905720
C	4.769750	1.345160	-0.824530
H	5.582520	1.642070	-1.516960
C	5.019000	1.791070	0.625130
H	5.451440	2.815530	0.648700
H	5.715540	1.120350	1.167400
H	4.707040	0.239100	-0.853670
H	2.764190	1.226700	-1.741160
C	3.611770	1.801890	1.236040
H	3.550390	2.356590	2.192180
H	3.288030	0.760800	1.433710
C	0.137170	3.340080	-0.910610
H	-0.942820	3.212980	-0.688900
C	0.496080	4.836830	-0.700790
H	1.522040	4.962150	-0.297570
H	-0.185780	5.302180	0.038350
C	0.380370	5.495140	-2.106070
H	1.389420	5.766880	-2.479740
C	-0.232900	4.415170	-3.019030
H	-1.342390	4.430980	-2.942160
H	0.022020	4.552310	-4.089180
H	-0.213910	6.430360	-2.091480
C	0.298090	3.103740	-2.426820
H	-0.231100	2.197040	-2.779980
H	1.367820	2.979410	-2.696400
H	1.266630	-0.769240	-1.957620

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	2.022233
Pd1	P23	2.395785
Pd1	C6	2.027400
O2	H3	0.977518
O4	H109	0.976799
O4	H5	0.999030
C6	C8	1.432008
C6	C7	1.394900
C7	C11	1.427066
C7	H18	1.104056
C8	H16	1.101246
C8	C9	1.388717
C9	H17	1.102314
C9	C10	1.424815
C10	C11	1.442486
C10	C15	1.425562
C11	C12	1.427277
C12	C13	1.387243
C12	H21	1.102054
C13	H22	1.100783
C13	C14	1.422036
C14	H19	1.100548
C14	C15	1.387604
C15	H20	1.101619
P23	C24	1.875723
P23	C38	1.869705
P23	C52	1.874526
C24	C25	1.561860
C24	H37	1.109656
C24	C34	1.560004
C25	H33	1.110191
C25	C26	1.535713
C25	H32	1.107789
C26	C29	1.532633
C26	H28	1.108763
C26	H27	1.113197
C29	C34	1.538824
C29	H30	1.112263
C29	H31	1.109575
C34	H36	1.107962
C34	H35	1.108040
C38	H39	1.113487
C38	C49	1.543446
C38	C40	1.549338
C40	C42	1.555675
C40	H41	1.108153
C40	H48	1.106483
C42	H43	1.108475
C42	C44	1.544051
C42	H47	1.108657
C44	H45	1.112002
C44	C49	1.534149
C44	H46	1.108716
C49	H50	1.108059
C49	H51	1.108970
C52	C54	1.557222
C52	C63	1.559547
C52	H53	1.108045
C54	C57	1.538970
C54	H55	1.110979
C54	H56	1.107184
C57	H62	1.111851
C57	H58	1.108976
C57	C59	1.534115
C59	H60	1.108723
C59	H61	1.111972
C59	C63	1.536758
C63	H65	1.107292
C63	H64	1.109478
P66	C81	1.873859
P66	C67	1.872146
P66	C95	1.877912
C67	H80	1.110681
C67	C68	1.559261
C67	C77	1.552071
C68	H76	1.109868
C68	H75	1.103797
C68	C69	1.539785
C69	H71	1.108724
C69	C72	1.533796
C69	H70	1.113257
C72	H73	1.112428
C72	C77	1.535093
C72	H74	1.108865
C77	H78	1.108360
C77	H79	1.111064
C81	H82	1.112199
C81	C92	1.546427
C81	C83	1.560720
C83	C85	1.551033
C83	H84	1.108580
C83	H91	1.109999
C85	H86	1.108246
C85	C87	1.537035
C85	H90	1.108219
C87	C92	1.534153
C87	H88	1.112240
C87	H89	1.108643
C92	H93	1.107097
C92	H94	1.108039
C95	C106	1.542934
C95	C97	1.553416
C95	H96	1.109814
C97	H98	1.109453
C97	C100	1.556140
C97	H99	1.108067
C100	H101	1.109799
C100	C102	1.541406
C100	H105	1.108160
C102	H104	1.108608
C102	C106	1.533790
C102	H103	1.112262
C106	H107	1.107641
C106	H108	1.110159

Solvation input


CPCM Dielectric	-0.01271906Eh
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	-2517.36284982	Eh
Nuclear Repulsion	7410.09323208	Eh
Electronic Energy	-9927.45608190	Eh
One Electron Energy	-18261.18223298	Eh
Two Electron Energy	8333.72615108	Eh
Potential Energy	-4947.25465087	Eh
Kinetic Energy	2429.89180105	Eh
Virial Ratio	2.03599792
MP2 Energy	-2521.14169328	Eh
Dispersion correction	-0.101340212	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10248	1.78721	-0.31527
y	77.13413	-75.28574	1.84839
z	-28.18408	26.77557	-1.40851
μ [Debye]			5.96096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2517.36284982	Eh
CPCM Dielectric	-0.01271906	Eh
Nuclear Repulsion	7410.09323208	Eh
MP2 Energy	-2521.14169328	Eh
Dispersion correction	-0.101340212	Eh

JOB |

Atomic coordinates [Å]

109
/3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-orcasp 3d-pcpt3-44-ts-t3-p1-orcasp
Pd	-0.310000	-0.708000	0.521530
O	-1.101450	-1.619190	2.144110
H	-0.387890	-2.207040	2.461610
O	0.448380	-0.236890	-1.922880
H	0.675200	0.494890	-1.281700
C	1.521750	-1.241170	1.207660
C	2.512680	-1.639600	0.310410
C	1.843380	-1.295580	2.602020
C	3.108110	-1.655820	3.048360
C	4.137920	-2.017520	2.132520
C	3.820170	-2.032850	0.725550
C	4.835730	-2.415850	-0.201310
C	6.110170	-2.748930	0.233780
C	6.425370	-2.721900	1.620180
C	5.456130	-2.367140	2.547630
H	1.071700	-1.029680	3.341310
H	3.333980	-1.659080	4.127280
H	2.326980	-1.656860	-0.777780
H	7.439630	-2.987730	1.954570
H	5.691830	-2.351190	3.623620
H	4.589830	-2.439050	-1.275330
H	6.883000	-3.037130	-0.495190
P	-2.509560	-0.778080	-0.425470
C	-2.657650	-2.452540	-1.257690
C	-2.039830	-3.592710	-0.387220
C	-0.770790	-4.020290	-1.138970
H	0.055280	-3.320520	-0.879860
H	-0.433250	-5.042610	-0.873860
C	-1.154520	-3.854260	-2.613470
H	-1.829940	-4.682630	-2.921270
H	-0.288290	-3.864100	-3.306800
H	-1.813940	-3.260440	0.645140
H	-2.756790	-4.438310	-0.328450
C	-1.908190	-2.512680	-2.624550
H	-2.601860	-2.409980	-3.482470
H	-1.172630	-1.687320	-2.697430
H	-3.742840	-2.629950	-1.406770
C	-3.961520	-0.747820	0.752110
H	-4.866280	-0.544530	0.135720
C	-3.831600	0.331560	1.855970
H	-4.188100	1.322740	1.511770
C	-4.633150	-0.204820	3.076600
H	-5.432360	0.492330	3.399030
C	-5.197540	-1.571540	2.632040
H	-6.209330	-1.443330	2.188880
H	-5.297380	-2.292130	3.468720
H	-3.951480	-0.334670	3.941230
H	-2.762570	0.433400	2.122630
C	-4.215870	-2.043330	1.551600
H	-4.608210	-2.871820	0.929130
H	-3.261430	-2.365660	2.015240
C	-3.022450	0.389360	-1.799470
H	-2.156220	0.353940	-2.489510
C	-4.329240	0.005220	-2.554240
H	-4.955530	-0.676050	-1.939500
H	-4.119530	-0.531420	-3.499700
C	-5.083640	1.330210	-2.763310
H	-6.172450	1.189540	-2.919940
C	-4.739890	2.131550	-1.501090
H	-4.974460	3.212240	-1.580790
H	-5.314130	1.735210	-0.635270
H	-4.688170	1.858640	-3.658060
C	-3.239610	1.855700	-1.314830
H	-2.657130	2.542450	-1.962930
H	-2.891500	2.028430	-0.277970
P	0.913210	2.058380	0.221450
C	0.411750	2.778780	1.875080
C	0.869750	1.959340	3.120090
C	-0.424980	1.505270	3.818970
H	-0.772850	0.545210	3.375560
H	-0.288970	1.341670	4.907090
C	-1.424410	2.620110	3.486100
H	-1.212330	3.527170	4.094180
H	-2.481590	2.339230	3.667920
H	1.515550	1.103700	2.857050
H	1.464650	2.616930	3.787530
C	-1.130730	2.892790	2.004240
H	-1.523480	3.862660	1.638780
H	-1.606830	2.090060	1.401400
H	0.868770	3.790650	1.904460
C	2.745740	2.437320	0.123540
H	2.847790	3.542060	0.201780
C	3.401700	1.965100	-1.211590
H	3.517330	2.821700	-1.905720
C	4.769750	1.345160	-0.824530
H	5.582520	1.642070	-1.516960
C	5.019000	1.791070	0.625130
H	5.451440	2.815530	0.648700
H	5.715540	1.120350	1.167400
H	4.707040	0.239100	-0.853670
H	2.764190	1.226700	-1.741160
C	3.611770	1.801890	1.236040
H	3.550390	2.356590	2.192180
H	3.288030	0.760800	1.433710
C	0.137170	3.340080	-0.910610
H	-0.942820	3.212980	-0.688900
C	0.496080	4.836830	-0.700790
H	1.522040	4.962150	-0.297570
H	-0.185780	5.302180	0.038350
C	0.380370	5.495140	-2.106070
H	1.389420	5.766880	-2.479740
C	-0.232900	4.415170	-3.019030
H	-1.342390	4.430980	-2.942160
H	0.022020	4.552310	-4.089180
H	-0.213910	6.430360	-2.091480
C	0.298090	3.103740	-2.426820
H	-0.231100	2.197040	-2.779980
H	1.367820	2.979410	-2.696400
H	1.266630	-0.769240	-1.957620

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	2.022233
Pd1	P23	2.395785
Pd1	C6	2.027400
O2	H3	0.977518
O4	H109	0.976799
O4	H5	0.999030
C6	C8	1.432008
C6	C7	1.394900
C7	C11	1.427066
C7	H18	1.104056
C8	H16	1.101246
C8	C9	1.388717
C9	H17	1.102314
C9	C10	1.424815
C10	C11	1.442486
C10	C15	1.425562
C11	C12	1.427277
C12	C13	1.387243
C12	H21	1.102054
C13	H22	1.100783
C13	C14	1.422036
C14	H19	1.100548
C14	C15	1.387604
C15	H20	1.101619
P23	C24	1.875723
P23	C38	1.869705
P23	C52	1.874526
C24	C25	1.561860
C24	H37	1.109656
C24	C34	1.560004
C25	H33	1.110191
C25	C26	1.535713
C25	H32	1.107789
C26	C29	1.532633
C26	H28	1.108763
C26	H27	1.113197
C29	C34	1.538824
C29	H30	1.112263
C29	H31	1.109575
C34	H36	1.107962
C34	H35	1.108040
C38	H39	1.113487
C38	C49	1.543446
C38	C40	1.549338
C40	C42	1.555675
C40	H41	1.108153
C40	H48	1.106483
C42	H43	1.108475
C42	C44	1.544051
C42	H47	1.108657
C44	H45	1.112002
C44	C49	1.534149
C44	H46	1.108716
C49	H50	1.108059
C49	H51	1.108970
C52	C54	1.557222
C52	C63	1.559547
C52	H53	1.108045
C54	C57	1.538970
C54	H55	1.110979
C54	H56	1.107184
C57	H62	1.111851
C57	H58	1.108976
C57	C59	1.534115
C59	H60	1.108723
C59	H61	1.111972
C59	C63	1.536758
C63	H65	1.107292
C63	H64	1.109478
P66	C81	1.873859
P66	C67	1.872146
P66	C95	1.877912
C67	H80	1.110681
C67	C68	1.559261
C67	C77	1.552071
C68	H76	1.109868
C68	H75	1.103797
C68	C69	1.539785
C69	H71	1.108724
C69	C72	1.533796
C69	H70	1.113257
C72	H73	1.112428
C72	C77	1.535093
C72	H74	1.108865
C77	H78	1.108360
C77	H79	1.111064
C81	H82	1.112199
C81	C92	1.546427
C81	C83	1.560720
C83	C85	1.551033
C83	H84	1.108580
C83	H91	1.109999
C85	H86	1.108246
C85	C87	1.537035
C85	H90	1.108219
C87	C92	1.534153
C87	H88	1.112240
C87	H89	1.108643
C92	H93	1.107097
C92	H94	1.108039
C95	C106	1.542934
C95	C97	1.553416
C95	H96	1.109814
C97	H98	1.109453
C97	C100	1.556140
C97	H99	1.108067
C100	H101	1.109799
C100	C102	1.541406
C100	H105	1.108160
C102	H104	1.108608
C102	C106	1.533790
C102	H103	1.112262
C106	H107	1.107641
C106	H108	1.110159

Solvation input


CPCM Dielectric	-0.01271906Eh
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	-2517.36282365	Eh
Nuclear Repulsion	7410.09323208	Eh
Electronic Energy	-9927.45605573	Eh
One Electron Energy	-18261.18172674	Eh
Two Electron Energy	8333.72567101	Eh
Potential Energy	-4947.25373632	Eh
Kinetic Energy	2429.89091267	Eh
Virial Ratio	2.03599829
MP2 Energy	-2521.14167272	Eh
Dispersion correction	-0.101340212	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10248	1.78717	-0.31531
y	77.13413	-75.28578	1.84835
z	-28.18408	26.77582	-1.40826
μ [Debye]			5.96051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2517.36282365	Eh
CPCM Dielectric	-0.01271906	Eh
Nuclear Repulsion	7410.09323208	Eh
MP2 Energy	-2521.14167272	Eh
Dispersion correction	-0.101340212	Eh

Report data

This HTML file

Title:	/3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-orcasp 3d-pcpt3-44-ts-t3-p1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4902
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C40H64O2P2Pd
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