GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig 9b-cptjohnphos-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/589
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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 C6 2.025721
Pd1 O2 2.002611
Pd1 O4 2.198759
Pd1 P23 2.395508
O2 H3 0.977889
O4 H5 1.026846
O4 H123 0.980650
C6 C8 1.434518
C6 C7 1.395114
C7 H18 1.103008
C7 C11 1.428969
C8 H16 1.105587
C8 C9 1.389010
C9 H17 1.102590
C9 C10 1.425384
C10 C15 1.425606
C10 C11 1.442938
C11 C12 1.426599
C12 H21 1.101571
C12 C13 1.387499
C13 H22 1.100828
C13 C14 1.422041
C14 H19 1.100596
C14 C15 1.387844
C15 H20 1.101738
P23 C24 1.860351
P23 C38 1.867019
P23 C52 1.856265
C24 H37 1.111937
C24 C25 1.541325
C24 C34 1.539129
C25 C28 1.546355
C25 H26 1.110223
C25 H27 1.107352
C28 C31 1.555459
C28 H30 1.109158
C28 H29 1.108094
C31 H32 1.108386
C31 H33 1.109872
C31 C34 1.543214
C34 H35 1.108294
C34 H36 1.110944
C38 H51 1.112764
C38 C48 1.534256
C38 C39 1.540638
C39 C42 1.556134
C39 H40 1.110438
C39 H41 1.107715
C42 C44 1.553092
C42 H47 1.108528
C42 H43 1.108619
C44 H46 1.110961
C44 H45 1.108452
C44 C48 1.536670
C48 H49 1.109963
C48 H50 1.105943
C52 C53 1.426659
C52 C71 1.412722
C53 C65 1.413555
C53 C54 1.493243
C54 C63 1.412107
C54 C55 1.412094
C55 C56 1.404976
C55 H62 1.101578
C56 H57 1.100330
C56 C58 1.402558
C58 C60 1.405487
C58 H59 1.101125
C60 H61 1.100859
C60 C63 1.402151
C63 H64 1.101142
C65 H66 1.100646
C65 C67 1.399809
C67 H70 1.100615
C67 C68 1.400831
C68 C71 1.401386
C68 H69 1.100541
C71 H72 1.098502
P73 C88 1.873258
P73 C74 1.867024
P73 C102 1.852356
C74 H87 1.106466
C74 C75 1.556616
C74 C84 1.563549
C75 C78 1.535717
C75 H77 1.109029
C75 H76 1.108422
C78 C81 1.533739
C78 H79 1.111541
C78 H80 1.108847
C81 H83 1.111578
C81 H82 1.109108
C81 C84 1.540177
C84 H86 1.112383
C84 H85 1.107804
C88 H101 1.112403
C88 C98 1.537575
C88 C89 1.545424
C89 H90 1.110546
C89 C92 1.552753
C89 H91 1.107768
C92 H97 1.108111
C92 C94 1.552615
C92 H93 1.108542
C94 C98 1.537034
C94 H96 1.110499
C94 H95 1.107740
C98 H100 1.108171
C98 H99 1.110053
C102 C103 1.422520
C102 C121 1.413913
C103 C104 1.491332
C103 C115 1.412464
C104 C105 1.411063
C104 C113 1.410601
C105 C106 1.402737
C105 H112 1.099523
C106 C107 1.404288
C106 H111 1.100728
C107 C109 1.404018
C107 H108 1.100531
C109 H110 1.100782
C109 C113 1.403002
C113 H114 1.100641
C115 C117 1.402365
C115 H116 1.100941
C117 H120 1.100702
C117 C118 1.402199
C118 H119 1.100608
C118 C121 1.400800
C121 H122 1.105584

Solvation input

CPCM Dielectric -0.02066243Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -3049.30340703 Eh
Nuclear Repulsion 10281.50540330 Eh
Electronic Energy -13330.80881033 Eh
One Electron Energy -24711.95703734 Eh
Two Electron Energy 11381.14822701 Eh
Potential Energy -6008.65068068 Eh
Kinetic Energy 2959.34727365 Eh
Virial Ratio 2.03039729
MP2 Energy -3053.99106398 Eh
Dispersion correction -0.125172489 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 94.44063 -93.46455 0.97608
y 108.52119 -105.68062 2.84057
z -3.81672 3.06558 -0.75115
μ [Debye] 7.86964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3049.30340703 Eh
CPCM Dielectric -0.02066243 Eh
Nuclear Repulsion 10281.5054033 Eh
MP2 Energy -3053.99106398 Eh
Dispersion correction -0.125172489 Eh

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