/3j-brettphos/3j-brettphos-00-lpdoh2 3j-brettphos-00-lpdoh2-orcasp

JOB |

Atomic coordinates [Å]

192
/3j-brettphos/3j-brettphos-00-lpdoh2 3j-brettphos-00-lpdoh2-orcasp
Pd	-2.188410	-0.146190	-0.948830
O	-1.409150	0.610920	0.818110
H	-1.748670	1.533550	0.827660
O	-2.629610	-0.858720	-2.773020
H	-2.030410	-0.279770	-3.289820
Pd	0.492610	0.629690	-0.079110
O	1.365200	0.194350	1.672370
H	0.607990	0.323140	2.278370
O	-0.632690	1.002410	-1.837610
H	-0.971140	1.916210	-1.735330
P	-3.612500	-1.477260	0.170020
P	2.583610	0.491830	-0.889030
C	3.650290	1.727200	0.052690
C	4.897730	2.249470	-0.676240
C	5.715910	3.178030	0.232440
H	6.615720	3.534890	-0.312500
H	6.087060	2.587470	1.096130
C	4.878940	4.356950	0.737330
H	5.478820	4.998170	1.417600
H	4.588410	4.998950	-0.125520
C	3.613630	3.855610	1.441500
H	3.902900	3.314850	2.370170
H	2.977450	4.707380	1.763440
H	5.533800	1.411680	-1.011900
H	4.591050	2.817000	-1.582120
H	3.970990	1.156730	0.944560
C	2.793370	2.911190	0.552970
H	2.399210	3.481090	-0.315860
H	1.917590	2.516270	1.103870
C	-2.633210	-2.428110	1.473340
C	-1.219030	-2.762140	0.954770
C	-0.376360	-3.490360	2.009690
H	0.637150	-3.678340	1.596590
H	-0.825170	-4.486400	2.231520
C	-0.284920	-2.667100	3.297600
H	0.319890	-3.198260	4.063070
H	0.253820	-1.723110	3.061130
C	-1.685510	-2.355360	3.839050
H	-2.177900	-3.306830	4.146900
H	-1.621580	-1.728260	4.754120
H	-1.283980	-3.371670	0.033600
H	-0.700610	-1.823110	0.667450
H	-3.197160	-3.371480	1.638960
C	-2.559920	-1.644060	2.796290
H	-2.133340	-0.646260	2.570170
H	-3.579220	-1.483080	3.202380
C	2.915770	0.880720	-2.692720
C	2.569420	-0.210710	-3.716390
C	2.995760	0.226110	-5.125220
H	2.744990	-0.570030	-5.857690
H	4.103490	0.342360	-5.155710
C	2.333840	1.550720	-5.524580
H	2.670350	1.868410	-6.534070
H	1.233390	1.397340	-5.591850
C	2.622460	2.646350	-4.491550
H	3.709390	2.889880	-4.508940
H	2.088990	3.583480	-4.757300
H	3.062870	-1.166810	-3.446170
H	1.476090	-0.389830	-3.696680
H	4.019250	1.024390	-2.728540
C	2.227800	2.206380	-3.075060
H	1.130580	2.044920	-3.007470
H	2.475810	3.005590	-2.347570
C	-4.482470	-2.763440	-0.884010
C	-5.448060	-2.076210	-1.866900
C	-6.148490	-3.096470	-2.773680
H	-6.809890	-2.565540	-3.490700
H	-6.810440	-3.750240	-2.159930
C	-5.131860	-3.968000	-3.519420
H	-5.649460	-4.709490	-4.164390
H	-4.525890	-3.321670	-4.191860
C	-4.198290	-4.673390	-2.529910
H	-4.794000	-5.380630	-1.907710
H	-3.448350	-5.289280	-3.070390
H	-6.204060	-1.489750	-1.304250
H	-4.862990	-1.367700	-2.487910
H	-5.067350	-3.384020	-0.174030
C	-3.477160	-3.670260	-1.617590
H	-2.805080	-3.025890	-2.220870
H	-2.855840	-4.222670	-0.883670
C	3.132620	-1.278410	-0.648720
C	2.179140	-2.235480	-1.132780
C	2.410820	-3.611450	-1.007120
H	1.679170	-4.331920	-1.392700
C	3.568400	-4.079960	-0.374940
H	3.727040	-5.161940	-0.280850
C	4.506540	-3.165580	0.115590
O	5.670610	-3.544060	0.734150
C	5.899480	-4.920980	0.946740
H	5.102650	-5.381600	1.573930
H	5.970430	-5.485140	-0.011310
H	6.865540	-4.996510	1.479580
O	1.053270	-1.740330	-1.708290
C	0.186800	-2.608490	-2.422890
H	-0.187920	-3.432890	-1.780370
H	-0.684550	-1.996670	-2.729530
H	0.705220	-3.044230	-3.306330
C	4.309280	-1.757430	-0.022480
C	5.450180	-0.928960	0.489860
C	5.475900	-0.511230	1.850100
C	4.287750	-0.771740	2.774160
C	4.452430	-2.105980	3.525870
H	4.624780	-2.946770	2.829320
H	5.319680	-2.063730	4.218970
H	3.543810	-2.325960	4.123870
H	3.375580	-0.847110	2.145670
C	4.023790	0.367680	3.767790
H	3.065510	0.188070	4.293980
H	4.818440	0.451370	4.539010
H	3.936060	1.344530	3.252960
C	6.634470	0.116840	2.337610
H	6.654740	0.441150	3.389340
C	7.766600	0.335660	1.530040
C	7.710390	-0.077710	0.190590
H	8.590080	0.091160	-0.451810
C	9.021920	0.987090	2.095160
H	9.757220	1.042100	1.262400
C	8.762520	2.423320	2.580240
H	8.020080	2.440350	3.405130
H	9.695820	2.886790	2.961490
H	8.369560	3.060590	1.763700
C	9.644580	0.127060	3.208420
H	8.960350	0.042660	4.078150
H	10.593860	0.572850	3.571140
H	9.857870	-0.900030	2.850650
C	6.574870	-0.713130	-0.348400
C	6.606180	-1.219780	-1.790730
H	5.571600	-1.523190	-2.054250
C	7.496590	-2.471790	-1.901100
H	8.556370	-2.219730	-1.686520
H	7.182450	-3.244240	-1.174410
H	7.450140	-2.902140	-2.922940
C	7.045220	-0.155620	-2.809580
H	6.397030	0.742480	-2.777460
H	7.000370	-0.567150	-3.838830
H	8.088900	0.178490	-2.634920
C	-5.059230	-0.691860	1.066720
C	-5.944270	-1.562980	1.777060
C	-7.151070	-1.089240	2.307860
H	-7.834890	-1.764000	2.838170
C	-7.501010	0.259860	2.167220
H	-8.455720	0.608880	2.580900
C	-6.622690	1.144730	1.530650
O	-6.877870	2.482520	1.392910
C	-8.100440	2.989820	1.890060
H	-8.103600	4.071090	1.659440
H	-8.977330	2.511450	1.398600
H	-8.187040	2.854400	2.991990
O	-5.543000	-2.862160	1.926450
C	-6.360750	-3.759200	2.650920
H	-5.826340	-4.727250	2.657860
H	-6.513000	-3.421620	3.700290
H	-7.354610	-3.897130	2.169210
C	-5.381030	0.689800	0.992870
C	-4.457890	1.760850	0.478530
C	-4.476650	2.170210	-0.881110
C	-5.515570	1.632360	-1.858780
C	-6.715910	2.599100	-1.920900
H	-6.406610	3.570550	-2.361010
H	-7.519740	2.178910	-2.560250
H	-7.126980	2.800580	-0.914460
H	-5.878800	0.670160	-1.445010
C	-4.973050	1.355340	-3.266200
H	-4.111580	0.656840	-3.230970
H	-5.767280	0.895570	-3.889770
H	-4.665950	2.290730	-3.779690
C	-3.575280	3.168510	-1.301900
H	-3.567350	3.466290	-2.361980
C	-2.689450	3.801380	-0.416530
C	-2.745400	3.435320	0.942340
H	-2.086930	3.944230	1.662720
C	-1.731580	4.880880	-0.901960
H	-1.803090	4.895200	-2.012000
C	-2.159470	6.268080	-0.391210
H	-3.199710	6.504360	-0.691770
H	-2.111310	6.313890	0.716770
H	-1.493610	7.060900	-0.790170
C	-0.271430	4.576330	-0.530980
H	0.053150	3.579560	-0.893040
H	-0.118520	4.577810	0.568040
H	0.413090	5.335670	-0.961630
C	-3.614700	2.431880	1.413690
C	-3.649260	2.119570	2.910700
H	-4.105870	1.115360	3.024280
C	-4.545510	3.134540	3.647390
H	-5.554240	3.184720	3.199280
H	-4.642000	2.866260	4.719680
H	-4.103260	4.151370	3.590610
C	-2.262120	2.069960	3.572550
H	-1.577560	1.395580	3.023730
H	-2.352690	1.705170	4.615700
H	-1.791260	3.073690	3.622010

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	2.074256
Pd1	P11	2.247578
Pd1	O4	2.007492
Pd1	O9	2.128257
O2	H3	0.983164
O2	Pd6	2.102866
O4	H5	0.980462
Pd6	O7	2.004649
Pd6	P12	2.246610
Pd6	O9	2.120741
O7	H8	0.978361
O9	H10	0.979816
P11	C64	1.876722
P11	C137	1.874554
P11	C30	1.887265
P12	C13	1.884352
P12	C47	1.874797
P12	C81	1.868933
C13	H26	1.106217
C13	C27	1.544806
C13	C14	1.536298
C14	H24	1.104149
C14	H25	1.112098
C14	C15	1.535364
C15	H17	1.110168
C15	C18	1.531432
C15	H16	1.110841
C18	H19	1.110759
C18	C21	1.532386
C18	H20	1.114039
C21	H22	1.112891
C21	H23	1.110803
C21	C27	1.534354
C27	H29	1.107449
C27	H28	1.111312
C30	C44	1.539579
C30	C31	1.542853
C30	H43	1.111493
C31	H42	1.110446
C31	C32	1.534032
C31	H41	1.106481
C32	C35	1.531284
C32	H34	1.114780
C32	H33	1.110491
C35	C38	1.533624
C35	H36	1.110797
C35	H37	1.112329
C38	C44	1.535542
C38	H40	1.111168
C38	H39	1.114681
C44	H46	1.108962
C44	H45	1.108470
C47	H60	1.113370
C47	C61	1.541707
C47	C48	1.535929
C48	H59	1.108081
C48	H58	1.109342
C48	C49	1.535376
C49	H51	1.114230
C49	C52	1.533694
C49	H50	1.110512
C52	H53	1.110512
C52	H54	1.113122
C52	C55	1.533251
C55	C61	1.534853
C55	H57	1.110597
C55	H56	1.114014
C61	H63	1.108822
C61	H62	1.111094
C64	C65	1.539715
C64	H77	1.109629
C64	C78	1.539841
C65	C66	1.534204
C65	H75	1.109976
C65	H76	1.109030
C66	H67	1.110610
C66	H68	1.114577
C66	C69	1.532720
C69	C72	1.532403
C69	H71	1.112258
C69	H70	1.110722
C72	C78	1.535782
C72	H74	1.110788
C72	H73	1.114537
C78	H79	1.109437
C78	H80	1.108979
C81	C98	1.416392
C81	C82	1.435068
C82	O93	1.357928
C82	C83	1.400985
C83	C85	1.399694
C83	H84	1.096841
C85	H86	1.097588
C85	C87	1.398863
C87	C98	1.428587
C87	O88	1.371467
O88	C89	1.411908
C89	H92	1.105846
C89	H91	1.114078
C89	H90	1.113767
O93	C94	1.419551
C94	H97	1.113146
C94	H96	1.107972
C94	H95	1.110352
C98	C99	1.500169
C99	C100	1.423170
C99	C126	1.419222
C100	C111	1.405141
C100	C101	1.527564
C101	H106	1.110286
C101	C102	1.540254
C101	C107	1.534683
C102	H104	1.110988
C102	H105	1.109768
C102	H103	1.105357
C107	H110	1.107692
C107	H109	1.110519
C107	H108	1.107897
C111	H112	1.100783
C111	C113	1.407753
C113	C116	1.523007
C113	C114	1.402911
C114	H115	1.102293
C114	C126	1.408430
C116	C118	1.537969
C116	H117	1.112287
C116	C122	1.538410
C118	H121	1.107821
C118	H120	1.109597
C118	H119	1.109933
C122	H125	1.108335
C122	H123	1.109831
C122	H124	1.109697
C126	C127	1.529049
C127	C133	1.537286
C127	C129	1.540305
C127	H128	1.109890
C129	H130	1.110276
C129	H131	1.106093
C129	H132	1.109737
C133	H136	1.109686
C133	H135	1.109380
C133	H134	1.108046
C137	C138	1.430639
C137	C154	1.420561
C138	C139	1.400908
C138	O149	1.367919
C139	H140	1.097333
C139	C141	1.400824
C141	H142	1.097459
C141	C143	1.399879
C143	C154	1.427546
C143	O144	1.368858
O144	C145	1.413927
C145	H148	1.113592
C145	H146	1.105595
C145	H147	1.113242
O149	C150	1.413596
C150	H151	1.105786
C150	H152	1.112797
C150	H153	1.113026
C154	C155	1.504620
C155	C182	1.426806
C155	C156	1.420052
C156	C167	1.409303
C156	C157	1.524623
C157	H162	1.108589
C157	C163	1.533590
C157	C158	1.542485
C158	H159	1.110441
C158	H161	1.105665
C158	H160	1.109717
C163	H164	1.109628
C163	H165	1.109518
C163	H166	1.110377
C167	C169	1.403246
C167	H168	1.101138
C169	C172	1.522655
C169	C170	1.408424
C170	C182	1.408810
C170	H171	1.100690
C172	C178	1.537015
C172	H173	1.112433
C172	C174	1.538921
C174	H177	1.109550
C174	H175	1.108271
C174	H176	1.109972
C178	H179	1.109049
C178	H180	1.109607
C178	H181	1.109335
C182	C183	1.529631
C183	C189	1.537746
C183	H184	1.108977
C183	C185	1.541473
C185	H188	1.110294
C185	H186	1.104924
C185	H187	1.109545
C189	H190	1.106623
C189	H191	1.108800
C189	H192	1.109788

Solvation input


CPCM Dielectric	-0.02216993Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
P	2.1200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-4262.29146248	Eh
Nuclear Repulsion	19425.14661929	Eh
Electronic Energy	-23687.43808176	Eh
One Electron Energy	-44687.54751003	Eh
Two Electron Energy	21000.10942827	Eh
Potential Energy	-8350.96563907	Eh
Kinetic Energy	4088.67417659	Eh
Virial Ratio	2.04246298
MP2 Energy	-4269.34227709	Eh
Dispersion correction	-0.188984478	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	156.74158	-158.42640	-1.68482
y	-13.54751	12.76079	-0.78673
z	73.16241	-72.17004	0.99237
μ [Debye]			5.35731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4262.29146248	Eh
CPCM Dielectric	-0.02216993	Eh
Nuclear Repulsion	19425.14661929	Eh
MP2 Energy	-4269.34227709	Eh
Dispersion correction	-0.188984478	Eh

Report data

This HTML file

Title:	/3j-brettphos/3j-brettphos-00-lpdoh2 3j-brettphos-00-lpdoh2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1101
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C70H110O8P2Pd2
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