/3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-orcasp 3i-pad3-00-lpdoh2-orcasp

JOB |

Atomic coordinates [Å]

162
/3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-orcasp 3i-pad3-00-lpdoh2-orcasp
Pd	-1.310970	-0.620940	1.376230
O	-0.545810	1.206780	2.132900
H	-0.577220	1.091990	3.104040
O	-1.602900	-2.521200	0.857770
H	-0.765240	-2.863960	1.237060
Pd	1.333300	0.579390	1.376080
O	1.613360	2.498760	0.927840
H	0.782430	2.824130	1.336170
O	0.580870	-1.276760	2.074970
H	0.630620	-1.201080	3.049170
P	3.197860	-0.017090	0.161870
C	4.822420	0.504650	1.054810
C	4.584910	1.894240	1.708340
H	4.321050	2.652540	0.952380
H	3.703490	1.830710	2.378660
C	5.830220	2.350570	2.491450
C	6.112560	1.356140	3.628860
H	5.247040	1.320300	4.324630
C	6.360270	-0.032620	3.018990
H	6.995860	1.678180	4.222060
C	5.128390	-0.486140	2.207650
H	4.240650	-0.576010	2.869350
H	5.342560	-1.491850	1.799520
C	7.582970	0.023000	2.084630
H	6.538930	-0.774910	3.826310
C	6.072140	0.564250	0.138690
C	7.043130	2.418940	1.544800
H	5.627100	3.357830	2.913220
C	7.305310	1.023430	0.948950
H	7.942160	2.773600	2.093840
H	6.850780	3.151430	0.731310
H	5.912490	1.266930	-0.700740
H	6.273170	-0.428580	-0.309810
H	8.179340	1.065280	0.264090
H	7.790490	-0.985200	1.664480
H	8.487320	0.328910	2.653500
C	3.062210	0.926770	-1.541570
C	1.553760	0.971530	-1.918830
H	1.131680	-0.044310	-2.001700
H	1.015390	1.484980	-1.098700
C	1.335140	1.727210	-3.242970
H	0.249010	1.702680	-3.482020
C	2.131480	1.047560	-4.370740
H	1.960290	1.571080	-5.336150
H	1.783840	-0.000350	-4.505540
C	3.630200	1.068720	-4.016380
H	4.212860	0.574050	-4.823130
C	4.101650	2.523010	-3.848310
C	3.296330	3.180350	-2.714980
H	3.645070	4.224150	-2.562060
H	5.187660	2.546980	-3.611310
H	3.964940	3.083180	-4.798730
C	1.801640	3.182230	-3.076140
H	1.218840	3.675380	-2.269870
H	1.629820	3.757650	-4.011940
C	3.861550	0.286350	-2.703710
H	3.550610	-0.762220	-2.869640
H	4.945280	0.270280	-2.467730
C	3.517990	2.406590	-1.397280
H	2.935440	2.874280	-0.580370
H	4.593300	2.464440	-1.143400
C	3.234100	-1.926890	-0.191170
C	2.022960	-2.242500	-1.111350
H	1.090430	-1.901540	-0.615820
H	2.104650	-1.699840	-2.070240
C	1.931810	-3.747950	-1.421090
H	1.069500	-3.910230	-2.102610
C	1.716640	-4.522760	-0.113280
H	1.620110	-5.611610	-0.314920
H	0.767110	-4.190650	0.356970
C	2.909430	-4.251500	0.817760
H	2.760450	-4.783260	1.782040
C	4.206260	-4.740110	0.149320
C	4.421330	-3.956120	-1.157370
H	5.364080	-4.286540	-1.644150
H	5.070190	-4.587700	0.832240
H	4.149030	-5.829830	-0.062920
C	3.232860	-4.205570	-2.104280
H	3.379010	-3.652440	-3.057890
H	3.172790	-5.284580	-2.363350
C	3.018530	-2.740630	1.118660
H	2.097580	-2.389100	1.619830
H	3.859390	-2.591580	1.817310
C	4.540510	-2.445350	-0.847050
H	4.779480	-1.898670	-1.777250
H	5.394170	-2.291410	-0.155800
P	-3.191820	0.028140	0.216840
C	-3.075910	-0.837980	-1.530350
C	-3.533980	-2.321560	-1.447100
H	-2.944760	-2.826450	-0.657490
H	-4.607040	-2.387900	-1.185830
C	-3.327070	-3.037270	-2.799730
C	-4.141800	-2.328980	-3.894940
H	-5.225500	-2.361160	-3.648530
C	-3.668380	-0.869630	-4.003340
H	-4.015690	-2.846880	-4.870450
C	-3.885040	-0.145320	-2.655190
H	-4.966550	-0.137890	-2.408430
H	-3.573410	0.909030	-2.778070
C	-2.173200	-0.835810	-4.371320
H	-4.257770	-0.338650	-4.781610
C	-1.571360	-0.869830	-1.924110
C	-1.836010	-3.026220	-3.175500
H	-3.676890	-4.086050	-2.689300
C	-1.367650	-1.566320	-3.282710
H	-1.674900	-3.560210	-4.137410
H	-1.246470	-3.555700	-2.397690
H	-1.027500	-1.422390	-1.133520
H	-1.145660	0.147130	-1.964850
H	-0.283880	-1.533530	-3.531190
H	-1.824280	0.216330	-4.463070
H	-2.012790	-1.316360	-5.360640
C	-3.230750	1.951270	-0.048140
C	-4.543660	2.495210	-0.669630
H	-4.791370	1.987200	-1.619080
H	-5.390040	2.311400	0.023190
C	-4.429350	4.017530	-0.917680
H	-5.376600	4.366390	-1.382370
C	-3.249170	4.308700	-1.863050
H	-3.193160	5.397700	-2.077350
H	-3.402380	3.795540	-2.837650
C	-1.941710	3.825550	-1.210290
H	-1.085150	4.018490	-1.891080
C	-1.717700	4.545070	0.127290
C	-2.901880	4.231330	1.055920
H	-2.746010	4.722060	2.040640
H	-0.763230	4.196860	0.575230
H	-1.626030	5.641760	-0.029030
C	-4.205030	4.745580	0.419150
H	-5.063280	4.562650	1.101750
H	-4.150870	5.843490	0.253390
C	-2.027420	2.308130	-0.963740
H	-2.115520	1.806140	-1.944020
H	-1.090280	1.949080	-0.490200
C	-3.005620	2.708640	1.293530
H	-3.840430	2.528270	1.991900
H	-2.079620	2.338200	1.771160
C	-4.805400	-0.534260	1.104880
C	-5.094160	0.398240	2.309980
H	-4.196920	0.454930	2.962500
H	-5.314090	1.423140	1.955830
C	-6.314880	-0.095250	3.114920
H	-6.481140	0.605720	3.960930
C	-6.061500	-1.513120	3.651060
H	-6.937420	-1.863280	4.239260
H	-5.186590	-1.513340	4.335910
C	-5.796270	-2.449150	2.461220
H	-5.588630	-3.476510	2.828800
C	-7.022010	-2.469030	1.529030
C	-7.290330	-1.045130	1.007790
H	-8.173890	-1.051620	0.334010
H	-6.841680	-3.159710	0.677110
H	-7.913920	-2.850480	2.071700
C	-7.550490	-0.102730	2.196410
H	-7.762340	0.925470	1.830370
H	-8.447260	-0.436090	2.761830
C	-4.560990	-1.954360	1.686020
H	-3.670900	-1.923800	2.346930
H	-4.307510	-2.674590	0.890690
C	-6.067710	-0.547170	0.204430
H	-6.273340	0.466930	-0.191090
H	-5.920550	-1.207220	-0.671190

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	O4	1.991234
Pd1	O2	2.120986
Pd1	P87	2.302843
Pd1	O9	2.120706
Pd1	Pd6	2.903955
O2	H3	0.978405
O2	Pd6	2.120719
O4	H5	0.981336
Pd6	O7	1.990812
Pd6	O9	2.121295
Pd6	P11	2.303623
O7	H8	0.981348
O9	H10	0.978401
P11	C62	1.942495
P11	C12	1.925811
P11	C37	1.952173
C12	C13	1.553857
C12	C26	1.550686
C12	C21	1.550588
C13	C16	1.540226
C13	H14	1.102777
C13	H15	1.109174
C16	C17	1.536980
C16	C27	1.540121
C16	H28	1.110730
C17	H20	1.111672
C17	H18	1.111083
C17	C19	1.536866
C19	H25	1.111161
C19	C24	1.539843
C19	C21	1.543205
C21	H22	1.110858
C21	H23	1.106296
C24	H35	1.111781
C24	C29	1.538741
C24	H36	1.111325
C26	C29	1.545340
C26	H32	1.106296
C26	H33	1.107825
C27	H30	1.111523
C27	H31	1.111443
C27	C29	1.539878
C29	H34	1.111176
C37	C56	1.549081
C37	C38	1.555555
C37	C59	1.555128
C38	H40	1.107288
C38	C41	1.540193
C38	H39	1.103155
C41	H42	1.112396
C41	C53	1.537055
C41	C43	1.538813
C43	H44	1.111484
C43	C46	1.540188
C43	H45	1.112268
C46	C56	1.545551
C46	H47	1.111322
C46	C48	1.538009
C48	C49	1.537879
C48	H51	1.111828
C48	H52	1.111656
C49	H50	1.111091
C49	C59	1.544076
C49	C53	1.537706
C53	H54	1.110371
C53	H55	1.111914
C56	H58	1.109241
C56	H57	1.106217
C59	H60	1.106996
C59	H61	1.106387
C62	C84	1.551028
C62	C63	1.553448
C62	C81	1.557016
C63	H64	1.109692
C63	H65	1.104818
C63	C66	1.539684
C66	C68	1.535251
C66	H67	1.111028
C66	C78	1.539122
C68	C71	1.537259
C68	H70	1.110423
C68	H69	1.111562
C71	C81	1.544400
C71	H72	1.111215
C71	C73	1.538610
C73	H77	1.111670
C73	H76	1.111748
C73	C74	1.538939
C74	C84	1.546909
C74	H75	1.111265
C74	C78	1.539911
C78	H80	1.111300
C78	H79	1.112063
C81	H83	1.103346
C81	H82	1.105845
C84	H86	1.109171
C84	H85	1.105096
P87	C113	1.941690
P87	C138	1.925759
P87	C88	1.953528
C88	C97	1.549108
C88	C102	1.555549
C88	C89	1.554917
C89	H90	1.107058
C89	C92	1.544235
C89	H91	1.106400
C92	C93	1.537838
C92	H104	1.111084
C92	C103	1.537721
C93	C95	1.538044
C93	H96	1.111640
C93	H94	1.111827
C95	C97	1.545663
C95	H101	1.111317
C95	C100	1.540168
C97	H99	1.106285
C97	H98	1.109328
C100	H112	1.111492
C100	C105	1.538710
C100	H111	1.112278
C102	H108	1.107312
C102	C105	1.540256
C102	H109	1.103217
C103	H107	1.110358
C103	C105	1.536933
C103	H106	1.111923
C105	H110	1.112374
C113	C132	1.553601
C113	C114	1.551081
C113	C135	1.557039
C114	C117	1.546627
C114	H115	1.104939
C114	H116	1.109119
C117	H118	1.111271
C117	C119	1.539912
C117	C129	1.538665
C119	H121	1.112048
C119	C122	1.539150
C119	H120	1.111298
C122	C124	1.535256
C122	C132	1.539707
C122	H123	1.111034
C124	H127	1.110366
C124	C125	1.537228
C124	H128	1.111561
C125	C135	1.544605
C125	H126	1.111209
C125	C129	1.538873
C129	H131	1.111673
C129	H130	1.111755
C132	H133	1.104855
C132	H134	1.109679
C135	H136	1.103251
C135	H137	1.105817
C138	C157	1.553752
C138	C160	1.550614
C138	C139	1.550872
C139	H140	1.110872
C139	C142	1.543249
C139	H141	1.106441
C142	H143	1.111186
C142	C154	1.539626
C142	C144	1.536881
C144	C147	1.536951
C144	H145	1.111678
C144	H146	1.111075
C147	C157	1.540022
C147	H148	1.110720
C147	C149	1.540069
C149	H153	1.111530
C149	H152	1.111452
C149	C150	1.539863
C150	C160	1.545364
C150	H151	1.111171
C150	C154	1.539032
C154	H155	1.111783
C154	H156	1.111317
C157	H158	1.109052
C157	H159	1.102512
C160	H162	1.106360
C160	H161	1.107754

Solvation input


CPCM Dielectric	-0.01201065Eh
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	-3572.73646966	Eh
Nuclear Repulsion	14861.53727097	Eh
Electronic Energy	-18434.27374063	Eh
One Electron Energy	-34629.52804066	Eh
Two Electron Energy	16195.25430003	Eh
Potential Energy	-6974.68040493	Eh
Kinetic Energy	3401.94393528	Eh
Virial Ratio	2.05020439
MP2 Energy	-3578.60865982	Eh
Dispersion correction	-0.169762957	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35759	1.35869	0.00110
y	4.66062	-4.65121	0.00941
z	-214.58514	214.29731	-0.28783
μ [Debye]			0.73200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3572.73646966	Eh
CPCM Dielectric	-0.01201065	Eh
Nuclear Repulsion	14861.53727097	Eh
MP2 Energy	-3578.60865982	Eh
Dispersion correction	-0.169762957	Eh

Report data

This HTML file

Title:	/3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-orcasp 3i-pad3-00-lpdoh2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4558
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C60H94O4P2Pd2
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