GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-39-t2-lig 9b-cptjohnphos-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/593
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 P28 2.420356
Pd1 C9 2.028053
Pd1 O2 1.998613
Pd1 O4 2.177892
O2 H3 0.978413
O4 B7 1.382349
O4 H6 1.038230
O5 H26 0.973560
O5 B7 1.378891
B7 O8 1.368348
O8 H27 0.982336
C9 C11 1.432472
C9 C10 1.395538
C10 H21 1.102706
C10 C14 1.428763
C11 H19 1.100705
C11 C12 1.388512
C12 H20 1.102542
C12 C13 1.425508
C13 C18 1.425476
C13 C14 1.442254
C14 C15 1.426319
C15 H24 1.101634
C15 C16 1.387510
C16 H25 1.100850
C16 C17 1.421890
C17 H22 1.100679
C17 C18 1.387996
C18 H23 1.101739
P28 C29 1.862082
P28 C43 1.871843
P28 C57 1.857451
C29 H42 1.111964
C29 C30 1.542350
C29 C39 1.538458
C30 C33 1.547006
C30 H32 1.107118
C30 H31 1.110168
C33 H35 1.109063
C33 C36 1.555226
C33 H34 1.107967
C36 H38 1.109954
C36 H37 1.108114
C36 C39 1.542098
C39 H40 1.107992
C39 H41 1.110457
C43 C44 1.542076
C43 H56 1.112596
C43 C53 1.536028
C44 H46 1.107170
C44 H45 1.110690
C44 C47 1.554634
C47 H52 1.108442
C47 H48 1.108579
C47 C49 1.553134
C49 H50 1.108315
C49 C53 1.536836
C49 H51 1.110693
C53 H55 1.105550
C53 H54 1.110123
C57 C58 1.427451
C57 C76 1.412547
C58 C70 1.413544
C58 C59 1.493339
C59 C60 1.412307
C59 C68 1.412938
C60 H67 1.103242
C60 C61 1.406939
C61 H62 1.100907
C61 C63 1.404253
C63 C65 1.405188
C63 H64 1.100456
C65 H66 1.100481
C65 C68 1.402125
C68 H69 1.101097
C70 H71 1.100611
C70 C72 1.399713
C72 H75 1.100552
C72 C73 1.400415
C73 C76 1.401456
C73 H74 1.100507
C76 H77 1.098179
P78 C93 1.867439
P78 C79 1.868513
P78 C107 1.856860
C79 C89 1.565309
C79 H92 1.105395
C79 C80 1.549819
C80 C83 1.533834
C80 H82 1.110790
C80 H81 1.108879
C83 C86 1.534782
C83 H84 1.111205
C83 H85 1.109256
C86 H87 1.108273
C86 H88 1.110996
C86 C89 1.547097
C89 H90 1.107944
C89 H91 1.107987
C93 H106 1.110436
C93 C103 1.541427
C93 C94 1.556890
C94 C97 1.556253
C94 H95 1.108912
C94 H96 1.108008
C97 C99 1.540321
C97 H98 1.108399
C97 H102 1.108416
C99 C103 1.532405
C99 H101 1.112196
C99 H100 1.108289
C103 H104 1.111225
C103 H105 1.108323
C107 C108 1.422956
C107 C126 1.413177
C108 C120 1.412121
C108 C109 1.492127
C109 C118 1.410372
C109 C110 1.410658
C110 C111 1.402995
C110 H117 1.099993
C111 C112 1.404169
C111 H116 1.100710
C112 C114 1.404142
C112 H113 1.100533
C114 C118 1.402886
C114 H115 1.100763
C118 H119 1.100566
C120 H121 1.100908
C120 C122 1.402198
C122 H125 1.100680
C122 C123 1.401597
C123 H124 1.100649
C123 C126 1.400765
C126 H127 1.103616

Solvation input

CPCM Dielectric -0.02117189Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -3224.97257236 Eh
Nuclear Repulsion 11240.71148370 Eh
Electronic Energy -14465.68405607 Eh
One Electron Energy -26870.36361551 Eh
Two Electron Energy 12404.67955945 Eh
Potential Energy -6359.50574683 Eh
Kinetic Energy 3134.53317447 Eh
Virial Ratio 2.02885259
MP2 Energy -3229.91283689 Eh
Dispersion correction -0.130448498 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 93.04817 -92.64092 0.40726
y 108.67190 -105.73578 2.93612
z -1.55155 1.00098 -0.55057
μ [Debye] 7.66334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3224.97257236 Eh
CPCM Dielectric -0.02117189 Eh
Nuclear Repulsion 11240.7114837 Eh
MP2 Energy -3229.91283689 Eh
Dispersion correction -0.130448498 Eh

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