/3i-xphos/3i-xphos-00-lpdoh2 3i-xphos-00-lpdoh2-orcasp

JOB |

Atomic coordinates [Å]

176
/3i-xphos/3i-xphos-00-lpdoh2 3i-xphos-00-lpdoh2-orcasp
Pd	-2.154920	-0.471420	-0.653470
O	-1.560040	0.986100	0.720190
H	-2.016220	1.803170	0.419650
O	-2.425950	-1.862770	-2.059780
H	-1.841260	-1.487120	-2.751280
Pd	0.328800	0.876040	-0.196490
O	1.207800	1.117850	1.581000
H	0.406690	1.170380	2.141770
O	-0.782850	0.516710	-1.954930
H	-1.252820	1.354360	-2.147610
P	-3.430970	-1.502300	0.862130
P	2.364040	0.357890	-0.962850
C	3.658200	1.567630	-0.362780
C	4.948040	1.632960	-1.194960
C	5.962230	2.586520	-0.547900
H	6.887850	2.621130	-1.161000
H	6.256000	2.170310	0.439120
C	5.377300	3.990190	-0.360750
H	6.114500	4.654850	0.137550
H	5.174390	4.439830	-1.359570
C	4.072340	3.933690	0.441940
H	4.295990	3.592480	1.477700
H	3.626030	4.945820	0.539140
H	5.396800	0.628160	-1.297140
H	4.714260	1.997070	-2.219490
H	3.907320	1.188390	0.647710
C	3.046860	2.975790	-0.179630
H	2.715790	3.375840	-1.163540
H	2.148320	2.893590	0.462350
C	-2.488590	-1.727070	2.478080
C	-0.997800	-2.007130	2.194370
C	-0.201900	-2.219950	3.486480
H	0.862500	-2.403410	3.230890
H	-0.566650	-3.131330	4.013610
C	-0.333100	-1.003580	4.408300
H	0.226720	-1.161000	5.354530
H	0.140940	-0.132720	3.903010
C	-1.807070	-0.695010	4.701990
H	-2.238510	-1.528280	5.302600
H	-1.898460	0.218070	5.327980
H	-0.876090	-2.872510	1.517670
H	-0.565720	-1.138190	1.655000
H	-2.941180	-2.624980	2.962590
C	-2.632790	-0.517180	3.418630
H	-2.285000	0.377890	2.863710
H	-3.698170	-0.348110	3.675860
C	2.587580	0.233930	-2.818310
C	1.876500	-0.968920	-3.462410
C	2.094100	-0.987140	-4.981990
H	1.559650	-1.854160	-5.423880
H	3.176110	-1.144150	-5.196250
C	1.634790	0.320460	-5.636770
H	1.821450	0.297110	-6.731070
H	0.534560	0.425110	-5.504480
C	2.332860	1.525080	-4.996600
H	3.423370	1.479070	-5.218400
H	1.964320	2.474210	-5.439950
H	2.239420	-1.916880	-3.018500
H	0.790620	-0.895690	-3.240940
H	3.684360	0.112110	-2.971630
C	2.126760	1.550630	-3.476220
H	1.048980	1.682520	-3.242180
H	2.656990	2.418910	-3.035790
C	-4.009480	-3.221450	0.391790
C	-5.009050	-3.136450	-0.778100
C	-5.468230	-4.526920	-1.234500
H	-6.157460	-4.424500	-2.099090
H	-6.054760	-5.014110	-0.421780
C	-4.273340	-5.415260	-1.596960
H	-4.616300	-6.421320	-1.918680
H	-3.735970	-4.965020	-2.460350
C	-3.309410	-5.529860	-0.411330
H	-3.823830	-6.054040	0.426860
H	-2.432450	-6.156780	-0.678550
H	-5.886850	-2.526440	-0.479850
H	-4.502460	-2.617100	-1.617910
H	-4.534250	-3.628040	1.287320
C	-2.824930	-4.152310	0.064490
H	-2.219210	-3.664910	-0.729650
H	-2.180490	-4.278440	0.957800
C	2.578710	-1.376380	-0.323470
C	1.421830	-2.167630	-0.546910
C	1.345800	-3.502410	-0.139500
H	0.429430	-4.076150	-0.343770
C	2.427720	-4.077990	0.541670
H	2.383650	-5.121620	0.888380
C	3.567350	-3.305170	0.787190
H	4.419280	-3.741510	1.330420
H	0.540570	-1.716210	-1.028350
C	3.677420	-1.958970	0.359240
C	4.975250	-1.284490	0.686590
C	5.115790	-0.573530	1.911680
C	3.925000	-0.380170	2.849610
C	3.825020	-1.541250	3.856640
H	3.714890	-2.518160	3.347260
H	4.731640	-1.590540	4.495920
H	2.945350	-1.403100	4.518770
H	2.998710	-0.383230	2.236090
C	3.937940	0.965670	3.586840
H	4.056940	1.813840	2.884020
H	2.974090	1.110810	4.112960
H	4.746900	1.025780	4.344970
C	6.385670	-0.079880	2.257820
H	6.497530	0.470150	3.204470
C	7.514190	-0.269380	1.438000
C	7.342700	-0.958410	0.227570
H	8.217690	-1.102070	-0.426520
C	8.883110	0.254010	1.852200
H	9.593800	-0.035200	1.047050
C	8.904880	1.788120	1.960890
H	8.200080	2.145130	2.740500
H	9.917120	2.150830	2.234400
H	8.614530	2.265020	1.004000
C	9.365150	-0.404290	3.156210
H	8.702210	-0.141340	4.006530
H	10.390050	-0.067190	3.415110
H	9.375470	-1.509170	3.069540
C	6.092210	-1.471310	-0.168730
C	5.964520	-2.252590	-1.476320
H	4.882180	-2.308000	-1.718840
C	6.469890	-3.695960	-1.298970
H	7.545420	-3.704260	-1.024660
H	5.913800	-4.223610	-0.500120
H	6.351720	-4.275080	-2.238120
C	6.666290	-1.577250	-2.665330
H	6.457230	-2.134420	-3.601240
H	7.768350	-1.554890	-2.538810
H	6.324150	-0.532740	-2.807710
C	-5.033010	-0.691870	1.358920
C	-5.850260	-1.436450	2.241490
C	-7.112850	-0.985510	2.642100
H	-7.719840	-1.591530	3.331390
C	-7.593860	0.235250	2.149030
H	-8.591130	0.601230	2.436290
C	-6.788980	0.995190	1.293210
H	-7.155530	1.961500	0.916170
H	-5.489090	-2.401130	2.628890
C	-5.499000	0.572220	0.895390
C	-4.697470	1.524510	0.053910
C	-4.649980	1.387650	-1.360530
C	-5.543470	0.377570	-2.071860
C	-6.920540	1.017460	-2.339990
H	-6.820230	1.885500	-3.024440
H	-7.604160	0.284310	-2.815380
H	-7.399460	1.376600	-1.408010
H	-5.699120	-0.466240	-1.369790
C	-4.950510	-0.206130	-3.358570
H	-5.637860	-0.972910	-3.770750
H	-4.822590	0.565140	-4.146670
H	-3.977770	-0.697480	-3.150760
C	-3.835050	2.267800	-2.100370
H	-3.767400	2.141780	-3.191850
C	-3.091780	3.292640	-1.490460
C	-3.229470	3.465840	-0.100110
H	-2.686300	4.284930	0.394510
C	-2.188060	4.204160	-2.311160
H	-2.109730	3.747630	-3.323050
C	-2.822000	5.596550	-2.480070
H	-2.190490	6.245590	-3.121020
H	-3.828230	5.528270	-2.939470
H	-2.934530	6.099250	-1.496870
C	-0.766470	4.306040	-1.730650
H	-0.764370	4.811940	-0.743140
H	-0.110500	4.895180	-2.403500
H	-0.297630	3.309680	-1.581450
C	-4.016950	2.602370	0.688760
C	-4.113740	2.843750	2.194360
H	-4.440600	1.890220	2.656830
C	-5.185160	3.907270	2.500860
H	-6.180880	3.615260	2.115410
H	-5.275850	4.068530	3.594760
H	-4.915610	4.877730	2.034380
C	-2.775510	3.233750	2.843740
H	-2.453710	4.254430	2.550530
H	-1.970610	2.527560	2.562190
H	-2.873580	3.231550	3.948120

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	P11	2.233397
Pd1	O4	1.996752
Pd1	O2	2.089303
Pd1	O9	2.133723
Pd1	Pd6	2.862402
O2	H3	0.982867
O2	Pd6	2.102411
O4	H5	0.980381
Pd6	O7	1.997645
Pd6	P12	2.235618
Pd6	O9	2.111160
O7	H8	0.979285
O9	H10	0.979620
P11	C30	1.884117
P11	C129	1.862828
P11	C64	1.873865
P12	C47	1.872984
P12	C13	1.870402
P12	C81	1.860802
C13	C14	1.536385
C13	H26	1.107688
C13	C27	1.546026
C14	H25	1.112156
C14	H24	1.105192
C14	C15	1.535104
C15	C18	1.532142
C15	H16	1.110793
C15	H17	1.110739
C18	H20	1.113997
C18	H19	1.110648
C18	C21	1.533109
C21	H22	1.113213
C21	C27	1.534774
C21	H23	1.110427
C27	H29	1.107370
C27	H28	1.112531
C30	H43	1.116168
C30	C44	1.539241
C30	C31	1.543172
C31	H42	1.110257
C31	C32	1.532416
C31	H41	1.105269
C32	H34	1.114236
C32	C35	1.531836
C32	H33	1.109924
C35	H36	1.110644
C35	C38	1.534294
C35	H37	1.112847
C38	H39	1.114097
C38	H40	1.110824
C38	C44	1.536376
C44	H46	1.108957
C44	H45	1.109074
C47	C61	1.542368
C47	H60	1.114125
C47	C48	1.538619
C48	H59	1.110652
C48	C49	1.535189
C48	H58	1.107879
C49	H51	1.114139
C49	H50	1.110237
C49	C52	1.532814
C52	C55	1.532393
C52	H54	1.113085
C52	H53	1.110351
C55	C61	1.534498
C55	H57	1.110508
C55	H56	1.113788
C61	H62	1.110756
C61	H63	1.108617
C64	C78	1.541682
C64	C65	1.541106
C64	H77	1.114752
C65	H76	1.109792
C65	H75	1.109774
C65	C66	1.533804
C66	C69	1.532412
C66	H68	1.114399
C66	H67	1.110425
C69	H70	1.110532
C69	C72	1.532323
C69	H71	1.112171
C72	C78	1.535829
C72	H73	1.114430
C72	H74	1.110628
C78	H79	1.111357
C78	H80	1.108699
C81	C82	1.419286
C81	C90	1.418685
C82	H89	1.100992
C82	C83	1.397641
C83	C85	1.402083
C83	H84	1.100290
C85	C87	1.398673
C85	H86	1.100597
C87	C90	1.416867
C87	H88	1.100580
C90	C91	1.498814
C91	C118	1.419181
C91	C92	1.423398
C92	C93	1.528097
C92	C103	1.405738
C93	C94	1.540199
C93	H98	1.111049
C93	C99	1.534588
C94	H97	1.109649
C94	H95	1.107226
C94	H96	1.110436
C99	H100	1.107930
C99	H101	1.107644
C99	H102	1.110311
C103	C105	1.407683
C103	H104	1.100542
C105	C106	1.403322
C105	C108	1.522971
C106	C118	1.408490
C106	H107	1.101853
C108	C110	1.538110
C108	H109	1.112200
C108	C114	1.538234
C110	H111	1.109951
C110	H113	1.107870
C110	H112	1.109503
C114	H116	1.109543
C114	H115	1.109809
C114	H117	1.108322
C118	C119	1.528560
C119	H120	1.110561
C119	C121	1.539535
C119	C125	1.536981
C121	H122	1.109991
C121	H123	1.107164
C121	H124	1.109661
C125	H126	1.109086
C125	H127	1.109524
C125	H128	1.108302
C129	C130	1.414647
C129	C138	1.424756
C130	C131	1.399274
C130	H137	1.100514
C131	C133	1.401693
C131	H132	1.100372
C133	C135	1.399203
C133	H134	1.100458
C135	H136	1.100124
C135	C138	1.414642
C138	C139	1.502463
C139	C166	1.424052
C139	C140	1.421839
C140	C151	1.409304
C140	C141	1.524656
C141	C142	1.541971
C141	C147	1.532296
C141	H146	1.108668
C142	H145	1.107670
C142	H144	1.109433
C142	H143	1.109967
C147	H148	1.109186
C147	H150	1.109429
C147	H149	1.110100
C151	C153	1.405254
C151	H152	1.100812
C153	C156	1.523525
C153	C154	1.407846
C154	H155	1.100269
C154	C166	1.409972
C156	C162	1.538925
C156	H157	1.112869
C156	C158	1.539208
C158	H159	1.109448
C158	H161	1.109979
C158	H160	1.108246
C162	H163	1.109556
C162	H164	1.109103
C162	H165	1.111218
C166	C167	1.527895
C167	C173	1.537743
C167	C169	1.540441
C167	H168	1.109025
C169	H171	1.109435
C169	H172	1.109979
C169	H170	1.106933
C173	H176	1.108728
C173	H174	1.109646
C173	H175	1.107176

Solvation input


CPCM Dielectric	-0.01901589Eh
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	-3805.40573290	Eh
Nuclear Repulsion	16349.97852909	Eh
Electronic Energy	-20155.38426198	Eh
One Electron Energy	-37913.98327671	Eh
Two Electron Energy	17758.59901473	Eh
Potential Energy	-7438.66903804	Eh
Kinetic Energy	3633.26330514	Eh
Virial Ratio	2.04737956
MP2 Energy	-3811.71394189	Eh
Dispersion correction	-0.175019314	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	169.75518	-170.12261	-0.36742
y	-18.58840	18.89678	0.30838
z	56.24416	-55.96705	0.27712
μ [Debye]			1.40810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3805.4057329	Eh
CPCM Dielectric	-0.01901589	Eh
Nuclear Repulsion	16349.97852909	Eh
MP2 Energy	-3811.71394189	Eh
Dispersion correction	-0.175019314	Eh

Report data

This HTML file

Title:	/3i-xphos/3i-xphos-00-lpdoh2 3i-xphos-00-lpdoh2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1135
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C66H102O4P2Pd2
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