/9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1 9a-cbujohnphos-44-ts-t3-p1-orcasp

JOB |

Atomic coordinates [Å]

111
/9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1 9a-cbujohnphos-44-ts-t3-p1-orcasp
Pd	-0.430330	-0.403900	0.553440
O	-0.412460	-0.779040	2.571790
H	0.113030	-1.601020	2.634270
O	-1.419460	-0.643940	-1.738910
H	-0.710570	-1.061980	-2.265370
C	0.962030	-1.858940	0.412580
C	2.009810	-2.001580	1.321950
C	0.827470	-2.855310	-0.604390
C	1.700390	-3.930820	-0.697430
C	2.785130	-4.077810	0.216020
C	2.942190	-3.080740	1.247450
C	4.040600	-3.195300	2.150690
C	4.940170	-4.246970	2.048280
C	4.778950	-5.233940	1.037570
C	3.722160	-5.148920	0.141620
H	-0.006640	-2.797730	-1.319390
H	1.561910	-4.689500	-1.485380
H	2.155370	-1.257720	2.120500
H	5.497310	-6.064850	0.966590
H	3.596130	-5.908510	-0.646520
H	4.161480	-2.425690	2.929800
H	5.784090	-4.320590	2.751380
P	-2.378200	0.955180	1.001690
C	-2.577000	2.661610	0.269750
C	-2.969930	2.663490	-1.237370
H	-3.319620	1.699700	-1.657760
H	-3.727360	3.438810	-1.468520
C	-1.520190	3.077460	-1.592140
H	-0.939420	2.212710	-1.965230
H	-1.389370	3.925380	-2.291740
C	-1.234410	3.354000	-0.096490
H	-0.317330	2.895970	0.317680
H	-1.231350	4.431000	0.163660
H	-3.233260	3.260080	0.934170
C	-2.457620	1.269560	2.828560
C	-3.635990	1.985840	3.537160
H	-4.101890	2.768470	2.903000
H	-4.444140	1.351700	3.952320
C	-2.595410	2.611590	4.501900
H	-2.747840	3.666740	4.806250
H	-2.465150	1.995700	5.414370
C	-1.490000	2.311440	3.457080
H	-1.310190	3.181110	2.791650
H	-0.514810	1.930390	3.809760
H	-2.246750	0.279230	3.281200
C	-4.085210	0.263820	0.648070
C	-4.382860	-1.079560	0.277020
C	-3.410050	-2.205320	0.222340
C	-2.582980	-2.527500	1.321010
C	-1.810230	-3.698430	1.308020
H	-1.176090	-3.932870	2.175640
C	-1.818580	-4.549320	0.194080
H	-1.198120	-5.457540	0.189830
C	-2.601400	-4.220920	-0.924050
H	-2.603960	-4.872390	-1.811350
H	-2.557360	-1.880050	2.207610
C	-3.393660	-3.061210	-0.908040
H	-4.028860	-2.818000	-1.774750
C	-5.721990	-1.417010	-0.044480
H	-5.943080	-2.461430	-0.310500
C	-6.760200	-0.483400	0.004480
C	-6.473990	0.833990	0.385040
H	-7.271320	1.590640	0.438510
H	-7.788330	-0.787460	-0.243820
C	-5.156230	1.188780	0.693820
H	-4.955670	2.233070	0.963950
P	1.626120	0.924900	-1.040700
C	3.341020	0.274100	-0.637770
C	4.643340	1.086260	-0.884060
H	4.600470	1.687290	-1.814080
H	4.981550	1.743670	-0.061170
C	5.371420	-0.267100	-1.087690
H	6.142480	-0.324960	-1.882210
H	5.810440	-0.637600	-0.139410
C	4.000970	-0.931390	-1.368030
H	3.791700	-0.945550	-2.453250
H	3.803800	-1.937740	-0.955830
H	3.283620	0.023010	0.440180
C	1.429250	0.723710	-2.891260
C	1.311970	-0.727210	-3.459570
H	1.714000	-1.512610	-2.791780
H	0.292650	-1.030220	-3.782370
C	2.261750	-0.334250	-4.623510
H	3.135730	-0.998870	-4.772920
H	1.740080	-0.232740	-5.595180
C	2.550750	1.025720	-3.936580
H	3.562190	1.096550	-3.497290
H	2.391040	1.930060	-4.556190
H	0.504220	1.287310	-3.130060
C	1.952400	2.750750	-0.892140
C	2.454270	3.337800	0.312230
C	2.776020	2.574120	1.551350
C	1.856060	1.681210	2.136780
C	2.157710	1.008620	3.330330
C	3.393580	1.212310	3.962520
H	3.635210	0.681200	4.896220
C	4.321390	2.102810	3.395660
H	5.295580	2.270060	3.880470
H	1.395730	0.318690	3.725070
H	0.881940	1.483980	1.662450
C	4.012400	2.781350	2.208530
H	4.746130	3.473800	1.767240
C	2.660360	4.735450	0.353250
H	3.033160	5.176970	1.289910
C	2.372360	5.564070	-0.737550
C	1.872170	4.991460	-1.913900
H	1.639750	5.618540	-2.788160
H	2.533250	6.650190	-0.664570
C	1.673680	3.606220	-1.982100
H	1.290420	3.186210	-2.919930
H	-1.996040	-1.397020	-1.475910

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	C6	2.018824
Pd1	O2	2.052994
Pd1	P23	2.417069
O2	H3	0.977596
O4	H5	0.976956
O4	H111	0.984247
C6	C7	1.394684
C6	C8	1.430066
C7	H18	1.100998
C7	C11	1.428100
C8	H16	1.100127
C8	C9	1.388297
C9	H17	1.102559
C9	C10	1.425713
C10	C11	1.443144
C10	C15	1.425074
C11	C12	1.426699
C12	C13	1.387705
C12	H21	1.101782
C13	C14	1.421843
C13	H22	1.100895
C14	H19	1.100677
C14	C15	1.388078
C15	H20	1.101828
P23	C35	1.855423
P23	C24	1.867394
P23	C46	1.875342
C24	H34	1.109188
C24	C25	1.557501
C24	C31	1.554376
C25	C28	1.548864
C25	H27	1.108265
C25	H26	1.108107
C28	C31	1.547615
C28	H29	1.106473
C28	H30	1.107033
C31	H33	1.107979
C31	H32	1.105606
C35	C42	1.554619
C35	C36	1.550396
C35	H45	1.109100
C36	C39	1.550836
C36	H38	1.107970
C36	H37	1.109834
C39	H41	1.108553
C39	H40	1.108695
C39	C42	1.550377
C42	H44	1.104798
C42	H43	1.109709
C46	C47	1.425112
C46	C65	1.415884
C47	C48	1.488854
C47	C59	1.417922
C48	C49	1.412417
C48	C57	1.417948
C49	H56	1.098138
C49	C50	1.402993
C50	C52	1.401765
C50	H51	1.099936
C52	H53	1.099933
C52	C54	1.403876
C54	C57	1.404585
C54	H55	1.100782
C57	H58	1.101733
C59	C61	1.397106
C59	H60	1.100209
C61	C62	1.400806
C61	H64	1.100526
C62	H63	1.100506
C62	C65	1.399183
C65	H66	1.097149
P67	C90	1.860714
P67	C79	1.871846
P67	C68	1.877971
C68	H78	1.108295
C68	C75	1.556284
C68	C69	1.554445
C69	H70	1.108157
C69	H71	1.106220
C69	C72	1.550209
C72	C75	1.548549
C72	H73	1.108667
C72	H74	1.108713
C75	H77	1.105226
C75	H76	1.105304
C79	C86	1.562583
C79	C80	1.562658
C79	H89	1.109212
C80	C83	1.552822
C80	H81	1.106537
C80	H82	1.111318
C83	H84	1.108099
C83	H85	1.107514
C83	C86	1.550778
C86	H87	1.104990
C86	H88	1.107815
C90	C109	1.413339
C90	C91	1.430737
C91	C103	1.413358
C91	C92	1.490687
C92	C93	1.409377
C92	C101	1.415438
C93	C94	1.402830
C93	H100	1.101271
C94	H99	1.101107
C94	C95	1.403043
C95	C97	1.405401
C95	H96	1.101026
C97	H98	1.100936
C97	C101	1.401845
C101	H102	1.101174
C103	H104	1.100569
C103	C105	1.399786
C105	H108	1.100395
C105	C106	1.400668
C106	C109	1.401049
C106	H107	1.100717
C109	H110	1.096732

Solvation input


CPCM Dielectric	-0.01930710Eh
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	-2892.44075819	Eh
Nuclear Repulsion	9330.42645598	Eh
Electronic Energy	-12222.86721418	Eh
One Electron Energy	-22603.20512708	Eh
Two Electron Energy	10380.33791290	Eh
Potential Energy	-5695.84685467	Eh
Kinetic Energy	2803.40609647	Eh
Virial Ratio	2.03175946
MP2 Energy	-2896.81632596	Eh
Dispersion correction	-0.119107028	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.42174	-52.33122	-0.90948
y	40.54399	-39.75422	0.78977
z	-29.37430	27.34143	-2.03287
μ [Debye]			6.00611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2892.44075819	Eh
CPCM Dielectric	-0.0193071	Eh
Nuclear Repulsion	9330.42645598	Eh
MP2 Energy	-2896.81632596	Eh
Dispersion correction	-0.119107028	Eh

JOB |

Atomic coordinates [Å]

111
/9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1 9a-cbujohnphos-44-ts-t3-p1-orcasp
Pd	-0.430330	-0.403900	0.553440
O	-0.412460	-0.779040	2.571790
H	0.113030	-1.601020	2.634270
O	-1.419460	-0.643940	-1.738910
H	-0.710570	-1.061980	-2.265370
C	0.962030	-1.858940	0.412580
C	2.009810	-2.001580	1.321950
C	0.827470	-2.855310	-0.604390
C	1.700390	-3.930820	-0.697430
C	2.785130	-4.077810	0.216020
C	2.942190	-3.080740	1.247450
C	4.040600	-3.195300	2.150690
C	4.940170	-4.246970	2.048280
C	4.778950	-5.233940	1.037570
C	3.722160	-5.148920	0.141620
H	-0.006640	-2.797730	-1.319390
H	1.561910	-4.689500	-1.485380
H	2.155370	-1.257720	2.120500
H	5.497310	-6.064850	0.966590
H	3.596130	-5.908510	-0.646520
H	4.161480	-2.425690	2.929800
H	5.784090	-4.320590	2.751380
P	-2.378200	0.955180	1.001690
C	-2.577000	2.661610	0.269750
C	-2.969930	2.663490	-1.237370
H	-3.319620	1.699700	-1.657760
H	-3.727360	3.438810	-1.468520
C	-1.520190	3.077460	-1.592140
H	-0.939420	2.212710	-1.965230
H	-1.389370	3.925380	-2.291740
C	-1.234410	3.354000	-0.096490
H	-0.317330	2.895970	0.317680
H	-1.231350	4.431000	0.163660
H	-3.233260	3.260080	0.934170
C	-2.457620	1.269560	2.828560
C	-3.635990	1.985840	3.537160
H	-4.101890	2.768470	2.903000
H	-4.444140	1.351700	3.952320
C	-2.595410	2.611590	4.501900
H	-2.747840	3.666740	4.806250
H	-2.465150	1.995700	5.414370
C	-1.490000	2.311440	3.457080
H	-1.310190	3.181110	2.791650
H	-0.514810	1.930390	3.809760
H	-2.246750	0.279230	3.281200
C	-4.085210	0.263820	0.648070
C	-4.382860	-1.079560	0.277020
C	-3.410050	-2.205320	0.222340
C	-2.582980	-2.527500	1.321010
C	-1.810230	-3.698430	1.308020
H	-1.176090	-3.932870	2.175640
C	-1.818580	-4.549320	0.194080
H	-1.198120	-5.457540	0.189830
C	-2.601400	-4.220920	-0.924050
H	-2.603960	-4.872390	-1.811350
H	-2.557360	-1.880050	2.207610
C	-3.393660	-3.061210	-0.908040
H	-4.028860	-2.818000	-1.774750
C	-5.721990	-1.417010	-0.044480
H	-5.943080	-2.461430	-0.310500
C	-6.760200	-0.483400	0.004480
C	-6.473990	0.833990	0.385040
H	-7.271320	1.590640	0.438510
H	-7.788330	-0.787460	-0.243820
C	-5.156230	1.188780	0.693820
H	-4.955670	2.233070	0.963950
P	1.626120	0.924900	-1.040700
C	3.341020	0.274100	-0.637770
C	4.643340	1.086260	-0.884060
H	4.600470	1.687290	-1.814080
H	4.981550	1.743670	-0.061170
C	5.371420	-0.267100	-1.087690
H	6.142480	-0.324960	-1.882210
H	5.810440	-0.637600	-0.139410
C	4.000970	-0.931390	-1.368030
H	3.791700	-0.945550	-2.453250
H	3.803800	-1.937740	-0.955830
H	3.283620	0.023010	0.440180
C	1.429250	0.723710	-2.891260
C	1.311970	-0.727210	-3.459570
H	1.714000	-1.512610	-2.791780
H	0.292650	-1.030220	-3.782370
C	2.261750	-0.334250	-4.623510
H	3.135730	-0.998870	-4.772920
H	1.740080	-0.232740	-5.595180
C	2.550750	1.025720	-3.936580
H	3.562190	1.096550	-3.497290
H	2.391040	1.930060	-4.556190
H	0.504220	1.287310	-3.130060
C	1.952400	2.750750	-0.892140
C	2.454270	3.337800	0.312230
C	2.776020	2.574120	1.551350
C	1.856060	1.681210	2.136780
C	2.157710	1.008620	3.330330
C	3.393580	1.212310	3.962520
H	3.635210	0.681200	4.896220
C	4.321390	2.102810	3.395660
H	5.295580	2.270060	3.880470
H	1.395730	0.318690	3.725070
H	0.881940	1.483980	1.662450
C	4.012400	2.781350	2.208530
H	4.746130	3.473800	1.767240
C	2.660360	4.735450	0.353250
H	3.033160	5.176970	1.289910
C	2.372360	5.564070	-0.737550
C	1.872170	4.991460	-1.913900
H	1.639750	5.618540	-2.788160
H	2.533250	6.650190	-0.664570
C	1.673680	3.606220	-1.982100
H	1.290420	3.186210	-2.919930
H	-1.996040	-1.397020	-1.475910

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	C6	2.018824
Pd1	O2	2.052994
Pd1	P23	2.417069
O2	H3	0.977596
O4	H5	0.976956
O4	H111	0.984247
C6	C7	1.394684
C6	C8	1.430066
C7	H18	1.100998
C7	C11	1.428100
C8	H16	1.100127
C8	C9	1.388297
C9	H17	1.102559
C9	C10	1.425713
C10	C11	1.443144
C10	C15	1.425074
C11	C12	1.426699
C12	C13	1.387705
C12	H21	1.101782
C13	C14	1.421843
C13	H22	1.100895
C14	H19	1.100677
C14	C15	1.388078
C15	H20	1.101828
P23	C35	1.855423
P23	C24	1.867394
P23	C46	1.875342
C24	H34	1.109188
C24	C25	1.557501
C24	C31	1.554376
C25	C28	1.548864
C25	H27	1.108265
C25	H26	1.108107
C28	C31	1.547615
C28	H29	1.106473
C28	H30	1.107033
C31	H33	1.107979
C31	H32	1.105606
C35	C42	1.554619
C35	C36	1.550396
C35	H45	1.109100
C36	C39	1.550836
C36	H38	1.107970
C36	H37	1.109834
C39	H41	1.108553
C39	H40	1.108695
C39	C42	1.550377
C42	H44	1.104798
C42	H43	1.109709
C46	C47	1.425112
C46	C65	1.415884
C47	C48	1.488854
C47	C59	1.417922
C48	C49	1.412417
C48	C57	1.417948
C49	H56	1.098138
C49	C50	1.402993
C50	C52	1.401765
C50	H51	1.099936
C52	H53	1.099933
C52	C54	1.403876
C54	C57	1.404585
C54	H55	1.100782
C57	H58	1.101733
C59	C61	1.397106
C59	H60	1.100209
C61	C62	1.400806
C61	H64	1.100526
C62	H63	1.100506
C62	C65	1.399183
C65	H66	1.097149
P67	C90	1.860714
P67	C79	1.871846
P67	C68	1.877971
C68	H78	1.108295
C68	C75	1.556284
C68	C69	1.554445
C69	H70	1.108157
C69	H71	1.106220
C69	C72	1.550209
C72	C75	1.548549
C72	H73	1.108667
C72	H74	1.108713
C75	H77	1.105226
C75	H76	1.105304
C79	C86	1.562583
C79	C80	1.562658
C79	H89	1.109212
C80	C83	1.552822
C80	H81	1.106537
C80	H82	1.111318
C83	H84	1.108099
C83	H85	1.107514
C83	C86	1.550778
C86	H87	1.104990
C86	H88	1.107815
C90	C109	1.413339
C90	C91	1.430737
C91	C103	1.413358
C91	C92	1.490687
C92	C93	1.409377
C92	C101	1.415438
C93	C94	1.402830
C93	H100	1.101271
C94	H99	1.101107
C94	C95	1.403043
C95	C97	1.405401
C95	H96	1.101026
C97	H98	1.100936
C97	C101	1.401845
C101	H102	1.101174
C103	H104	1.100569
C103	C105	1.399786
C105	H108	1.100395
C105	C106	1.400668
C106	C109	1.401049
C106	H107	1.100717
C109	H110	1.096732

Solvation input


CPCM Dielectric	-0.01930710Eh
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	-2892.44077112	Eh
Nuclear Repulsion	9330.42645598	Eh
Electronic Energy	-12222.86722711	Eh
One Electron Energy	-22603.20587262	Eh
Two Electron Energy	10380.33864551	Eh
Potential Energy	-5695.84734215	Eh
Kinetic Energy	2803.40657103	Eh
Virial Ratio	2.03175929
MP2 Energy	-2896.8163381	Eh
Dispersion correction	-0.119107028	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.42174	-52.33131	-0.90958
y	40.54399	-39.75430	0.78969
z	-29.37430	27.34143	-2.03287
μ [Debye]			6.00613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2892.44077112	Eh
CPCM Dielectric	-0.0193071	Eh
Nuclear Repulsion	9330.42645598	Eh
MP2 Energy	-2896.8163381	Eh
Dispersion correction	-0.119107028	Eh

Report data

This HTML file

Title:	/9a-cbujohnphos/9a-cbujohnphos-44-ts-t3-p1 9a-cbujohnphos-44-ts-t3-p1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/640
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C50H56O2P2Pd
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