/3p-me4tbuxphos/3p-me4tbuxphos-00-lpdoh2 3p-me4tbuxphos-00-lpdoh2-orcasp

JOB |

Atomic coordinates [Å]

184
/3p-me4tbuxphos/3p-me4tbuxphos-00-lpdoh2 3p-me4tbuxphos-00-lpdoh2-orcasp
Pd	-0.365900	-1.587560	-0.973670
O	-0.247350	0.118040	0.251270
H	0.184410	-0.170440	1.083770
O	-0.275000	-3.135370	-2.235840
H	0.696800	-3.188360	-2.346100
Pd	1.428260	0.760670	-0.895770
O	0.624100	2.591190	-0.734490
H	-0.157020	2.327150	-0.202970
O	1.733910	-1.318490	-1.100140
H	2.103960	-1.597090	-0.234080
P	-2.643480	-1.713390	-0.850890
P	3.227740	1.423480	-2.150010
C	3.178370	3.309790	-2.571820
C	4.345140	3.850410	-3.413000
H	4.464310	3.351710	-4.390670
H	4.136660	4.922780	-3.615080
H	5.302370	3.807270	-2.861790
C	1.847190	3.576510	-3.302050
H	0.994080	3.197550	-2.706840
H	1.828800	3.140580	-4.319530
H	1.726280	4.675170	-3.414930
C	3.190350	4.061010	-1.227030
H	3.177520	5.151970	-1.437060
H	4.108680	3.842540	-0.645490
H	2.290140	3.808450	-0.635190
C	-2.865080	-2.960940	0.636600
C	-2.244820	-2.292250	1.868090
H	-1.219800	-1.933520	1.654270
H	-2.857320	-1.454230	2.223930
H	-2.186600	-3.038440	2.688030
C	-4.290750	-3.415260	0.953050
H	-4.937060	-2.578840	1.263190
H	-4.250670	-4.133580	1.799910
H	-4.760440	-3.944400	0.102050
C	-1.998120	-4.207430	0.330060
H	-1.010830	-3.942240	-0.096960
H	-2.481010	-4.915060	-0.362300
H	-1.842420	-4.738640	1.292330
C	3.091420	0.356020	-3.800320
C	3.839680	-0.958760	-3.531460
H	3.673550	-1.652030	-4.383710
H	4.931760	-0.815310	-3.419470
H	3.437020	-1.439630	-2.620190
C	1.585910	0.048160	-3.976110
H	1.457290	-0.549420	-4.903740
H	0.982040	0.968800	-4.081360
H	1.179590	-0.542120	-3.137930
C	3.535710	0.985560	-5.137620
H	2.996300	1.924900	-5.360230
H	3.268480	0.264950	-5.938900
H	4.618200	1.171780	-5.248010
C	-3.563690	-2.430720	-2.403140
C	-5.057970	-2.095990	-2.324950
H	-5.565950	-2.519560	-3.217950
H	-5.541950	-2.530090	-1.433060
H	-5.231840	-1.002320	-2.323980
C	-2.989210	-1.827210	-3.696590
H	-3.215530	-0.751190	-3.794340
H	-3.477620	-2.342940	-4.550570
H	-1.898030	-1.999590	-3.766350
C	-3.362600	-3.953150	-2.496480
H	-3.803430	-4.292930	-3.457820
H	-3.884900	-4.503140	-1.692640
H	-2.285810	-4.207920	-2.496150
C	4.864690	1.236600	-1.189470
C	4.842090	0.950130	0.218450
C	3.769990	0.167250	0.933700
C	2.828900	0.763270	1.828570
C	2.041580	-0.081780	2.635130
C	2.134780	-1.485620	2.589170
C	1.263810	-2.339430	3.500450
C	1.891030	-2.434580	4.904160
H	1.235610	-3.004190	5.594950
H	2.061800	-1.429950	5.340040
H	2.872090	-2.951710	4.857530
H	0.296190	-1.800810	3.607160
C	0.962390	-3.730190	2.929740
H	0.206490	-4.249330	3.552710
H	1.867680	-4.371830	2.916520
H	0.570510	-3.671510	1.894950
C	3.069020	-2.047410	1.705720
H	3.160890	-3.140260	1.645400
H	1.314930	0.366380	3.328450
C	2.622480	2.277740	1.894720
C	3.696920	3.042520	2.688520
H	4.683850	3.008080	2.194260
H	3.405430	4.109830	2.766650
H	3.803650	2.645890	3.719400
C	1.232880	2.671430	2.411230
H	1.132610	2.508460	3.505430
H	1.053990	3.747690	2.220120
H	0.436540	2.103550	1.895110
H	2.675430	2.622610	0.844890
C	3.899780	-1.254730	0.886370
C	4.909760	-1.957200	-0.026580
C	6.242770	-2.226470	0.697330
H	6.080620	-2.845760	1.604220
H	6.938310	-2.776560	0.030600
H	6.742020	-1.289980	1.004450
H	5.122270	-1.266800	-0.866030
C	4.377470	-3.266360	-0.634150
H	3.379040	-3.127940	-1.092560
H	4.302360	-4.076370	0.120610
H	5.071470	-3.624430	-1.421020
C	6.004540	1.185380	1.007950
C	6.063560	0.832660	2.480600
H	6.892460	0.122190	2.681050
H	6.267910	1.726230	3.104070
H	5.132750	0.374370	2.851250
C	7.188130	1.706490	0.423100
C	8.349690	2.044930	1.325600
H	8.008740	2.606810	2.217150
H	8.850000	1.129700	1.710960
H	9.119280	2.658110	0.825850
C	7.271680	1.800840	-0.981350
C	8.570820	2.125000	-1.681980
H	8.865350	1.306780	-2.371670
H	9.411000	2.275260	-0.983700
H	8.486950	3.039020	-2.307060
C	6.123700	1.545860	-1.780320
C	6.346050	1.504880	-3.264980
H	5.404740	1.399800	-3.809170
H	6.980850	0.629750	-3.524610
H	6.867500	2.399270	-3.656260
C	-3.350470	0.077300	-0.756390
C	-4.371840	0.596830	0.114280
C	-4.871050	-0.022480	1.394840
C	-6.160380	-0.624970	1.496470
C	-6.638610	-1.013430	2.761820
C	-5.907020	-0.797540	3.938550
C	-6.429320	-1.256680	5.291790
C	-6.458880	-2.793040	5.375790
H	-6.780490	-3.132010	6.382270
H	-5.459860	-3.225640	5.166900
H	-7.167720	-3.217460	4.634440
H	-5.707490	-0.891670	6.055120
C	-7.802830	-0.650480	5.621340
H	-8.133560	-0.949510	6.637200
H	-8.578590	-0.994730	4.906180
H	-7.775280	0.456700	5.578690
C	-4.662850	-0.158100	3.824740
H	-4.090880	0.030470	4.745310
H	-7.627230	-1.494350	2.825900
C	-7.090730	-0.826180	0.297130
C	-8.307570	0.118980	0.344450
H	-8.955600	-0.046880	-0.540680
H	-8.921640	-0.074150	1.248850
H	-8.017530	1.183060	0.358100
C	-7.612920	-2.270280	0.173580
H	-6.803480	-3.021610	0.194250
H	-8.313650	-2.515750	0.998190
H	-8.171980	-2.394400	-0.775930
H	-6.509520	-0.583620	-0.613550
C	-4.125520	0.242440	2.586920
C	-2.770280	0.965750	2.560950
C	-2.912540	2.499790	2.503680
H	-3.371360	2.835810	1.557620
H	-3.526530	2.875980	3.348320
H	-1.911090	2.971900	2.572280
H	-2.240840	0.659120	1.633780
C	-1.863960	0.602200	3.748580
H	-0.850220	1.011640	3.575650
H	-1.772300	-0.491750	3.896690
H	-2.228120	1.043360	4.699560
C	-4.895670	1.906840	-0.099810
C	-5.912350	2.539160	0.829740
H	-5.517620	3.488800	1.246970
H	-6.841010	2.812630	0.288280
H	-6.190660	1.896640	1.679570
C	-4.404110	2.731070	-1.140740
C	-5.036410	4.084630	-1.363220
H	-6.139590	4.028700	-1.288020
H	-4.709770	4.823760	-0.598810
H	-4.796390	4.506750	-2.354500
C	-3.287940	2.299390	-1.880270
C	-2.554700	3.246610	-2.802390
H	-1.487430	3.307540	-2.502790
H	-2.963230	4.270350	-2.771190
H	-2.565650	2.909230	-3.859880
C	-2.783710	0.974040	-1.725450
C	-1.596330	0.693560	-2.610120
H	-0.750930	1.336470	-2.284310
H	-1.806620	0.943170	-3.668850
H	-1.232650	-0.345230	-2.581210

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	2.284355
Pd1	O4	1.999263
Pd1	O2	2.103236
Pd1	O9	2.120753
O2	H3	0.981170
O2	Pd6	2.129869
O4	H5	0.979469
Pd6	O9	2.111420
Pd6	O7	2.005863
Pd6	P12	2.291411
O7	H8	0.981009
O9	H10	0.982148
P11	C52	1.941862
P11	C26	1.954000
P11	C125	1.927521
P12	C65	1.907136
P12	C13	1.933527
P12	C39	1.970172
C13	C14	1.536622
C13	C18	1.541563
C13	C22	1.540433
C14	H17	1.105433
C14	H15	1.103966
C14	H16	1.110980
C18	H21	1.111042
C18	H20	1.107086
C18	H19	1.107105
C22	H23	1.111067
C22	H24	1.108715
C22	H25	1.106544
C26	C35	1.548975
C26	C27	1.532461
C26	C31	1.529406
C27	H29	1.097295
C27	H28	1.106830
C27	H30	1.110176
C31	H33	1.111198
C31	H32	1.101591
C31	H34	1.106706
C35	H38	1.110131
C35	H36	1.107887
C35	H37	1.101492
C39	C44	1.546687
C39	C40	1.536498
C39	C48	1.543401
C40	H41	1.111104
C40	H42	1.107140
C40	H43	1.106248
C44	H46	1.106036
C44	H45	1.110920
C44	H47	1.102757
C48	H49	1.105838
C48	H51	1.103924
C48	H50	1.110288
C52	C61	1.538487
C52	C57	1.538592
C52	C53	1.533307
C53	H54	1.111262
C53	H56	1.107405
C53	H55	1.103697
C57	H59	1.110767
C57	H60	1.106912
C57	H58	1.103900
C61	H64	1.106519
C61	H62	1.110836
C61	H63	1.105190
C65	C120	1.424729
C65	C66	1.436946
C66	C67	1.507940
C66	C105	1.424761
C67	C68	1.428875
C67	C94	1.428675
C68	C69	1.408730
C68	C84	1.529903
C69	H83	1.099800
C69	C70	1.407681
C70	C71	1.522502
C70	C81	1.403174
C71	H76	1.112559
C71	C77	1.533224
C71	C72	1.540409
C72	H73	1.109604
C72	H74	1.108348
C72	H75	1.109989
C77	H78	1.108595
C77	H79	1.109697
C77	H80	1.108063
C81	C94	1.410616
C81	H82	1.098362
C84	H93	1.106292
C84	C89	1.533872
C84	C85	1.539295
C85	H88	1.109694
C85	H87	1.109153
C85	H86	1.104314
C89	H91	1.107637
C89	H90	1.110805
C89	H92	1.105905
C94	C95	1.531993
C95	C96	1.540606
C95	H100	1.107470
C95	C101	1.538302
C96	H99	1.104802
C96	H97	1.110073
C96	H98	1.109461
C101	H104	1.108609
C101	H103	1.109694
C101	H102	1.107322
C105	C110	1.419327
C105	C106	1.515451
C106	H107	1.109965
C106	H109	1.101734
C106	H108	1.108576
C110	C111	1.509394
C110	C115	1.410093
C111	H114	1.103634
C111	H112	1.107618
C111	H113	1.111962
C115	C116	1.511200
C115	C120	1.421698
C116	H119	1.110492
C116	H117	1.109912
C116	H118	1.102758
C120	C121	1.501777
C121	H122	1.092359
C121	H124	1.106772
C121	H123	1.111859
C125	C126	1.439158
C125	C180	1.436815
C126	C165	1.427010
C126	C127	1.507511
C127	C128	1.426778
C127	C154	1.430752
C128	C129	1.407379
C128	C144	1.531161
C129	C130	1.402329
C129	H143	1.101254
C130	C131	1.521468
C130	C141	1.403494
C131	H136	1.112180
C131	C137	1.537079
C131	C132	1.538939
C132	H135	1.110039
C132	H133	1.109656
C132	H134	1.108521
C137	H139	1.109849
C137	H138	1.109402
C137	H140	1.108344
C141	C154	1.407606
C141	H142	1.100072
C144	C149	1.540575
C144	C145	1.541514
C144	H153	1.107239
C145	H147	1.110099
C145	H148	1.102985
C145	H146	1.109463
C149	H152	1.108839
C149	H150	1.104589
C149	H151	1.109621
C154	C155	1.536401
C155	C161	1.537547
C155	H160	1.110843
C155	C156	1.541686
C156	H158	1.109919
C156	H159	1.109277
C156	H157	1.103836
C161	H162	1.106894
C161	H163	1.107730
C161	H164	1.109774
C165	C170	1.415811
C165	C166	1.515761
C166	H168	1.109222
C166	H167	1.109824
C166	H169	1.101136
C170	C175	1.406801
C170	C171	1.510439
C171	H172	1.107154
C171	H174	1.103826
C171	H173	1.112353
C175	C176	1.511679
C175	C180	1.426454
C176	H178	1.102685
C176	H177	1.110197
C176	H179	1.110059
C180	C181	1.507044
C181	H182	1.110940
C181	H184	1.100992
C181	H183	1.107897

Solvation input


CPCM Dielectric	-0.01958146Eh
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	-3809.97542480	Eh
Nuclear Repulsion	16913.91816307	Eh
Electronic Energy	-20723.89358787	Eh
One Electron Energy	-39046.76707717	Eh
Two Electron Energy	18322.87348930	Eh
Potential Energy	-7447.72948993	Eh
Kinetic Energy	3637.75406513	Eh
Virial Ratio	2.04734277
MP2 Energy	-3816.39035312	Eh
Dispersion correction	-0.189050766	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-92.40840	93.59516	1.18675
y	53.48375	-52.86160	0.62215
z	139.37602	-138.69057	0.68545
μ [Debye]			3.82563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3809.9754248	Eh
CPCM Dielectric	-0.01958146	Eh
Nuclear Repulsion	16913.91816307	Eh
MP2 Energy	-3816.39035312	Eh
Dispersion correction	-0.189050766	Eh

Report data

This HTML file

Title:	/3p-me4tbuxphos/3p-me4tbuxphos-00-lpdoh2 3p-me4tbuxphos-00-lpdoh2-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/795
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C66H110O4P2Pd2
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