GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee08-ec3-bpinoh/3m-cyjohnphos-6omee08-ec3-bpinoh-orcasp 3m_cyjohnphos_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5396
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 C35 1.986988
Pd1 P46 2.249037
Pd1 O25 2.207890
Pd1 O27 2.180546
O2 B4 1.489911
O2 H3 0.973583
B4 O25 1.512116
B4 O20 1.491522
B4 O10 1.443245
H5 C6 1.106298
C6 C12 1.539212
C6 H7 1.108381
C6 H8 1.107916
H9 C11 1.109140
O10 C12 1.429079
C11 C12 1.529116
C11 H15 1.108324
C11 H13 1.105882
C12 C18 1.583442
H14 C17 1.105650
H16 C17 1.109082
C17 H22 1.108903
C17 C18 1.528681
C18 C21 1.538072
C18 O20 1.432769
H19 C21 1.107784
C21 H23 1.108350
C21 H24 1.108304
O25 H26 0.978124
O27 H28 1.009984
O27 H29 1.007316
H30 C32 1.100961
H31 C33 1.101845
C32 C35 1.431094
C32 C33 1.387483
C33 C36 1.428716
H34 C37 1.100171
C35 C38 1.390104
C36 C37 1.418583
C36 C39 1.443179
C37 C40 1.395582
C38 C39 1.427728
C38 H41 1.101130
C39 C42 1.422337
C40 O102 1.366020
C40 C43 1.426393
C42 C43 1.389125
C42 H44 1.101415
C43 H45 1.098312
P46 C81 1.853170
P46 C47 1.865076
P46 C64 1.871087
C47 C48 1.542773
C47 H63 1.114205
C47 C60 1.538076
C48 H59 1.109164
C48 C49 1.533861
C48 H58 1.109613
C49 H50 1.110058
C49 H57 1.113176
C49 C51 1.534965
C51 H52 1.110139
C51 C54 1.534591
C51 H53 1.113548
C54 H56 1.113449
C54 H55 1.110262
C54 C60 1.537287
C60 H61 1.111299
C60 H62 1.108777
C64 C77 1.538448
C64 C65 1.538967
C64 H80 1.111118
C65 H66 1.111552
C65 H67 1.106723
C65 C68 1.534075
C68 H76 1.112825
C68 C70 1.533981
C68 H69 1.109998
C70 H71 1.113765
C70 H72 1.110265
C70 C73 1.534783
C73 C77 1.536804
C73 H75 1.112813
C73 H74 1.110517
C77 H78 1.110188
C77 H79 1.108224
C81 C90 1.425534
C81 C82 1.411428
C82 C84 1.401018
C82 H83 1.097422
C84 C86 1.401090
C84 H85 1.099956
C86 C87 1.400874
C86 H89 1.100425
C87 C90 1.411283
C87 H88 1.100699
C90 C91 1.493294
C91 C92 1.411284
C91 C100 1.411330
C92 H93 1.100813
C92 C94 1.403190
C94 C96 1.404639
C94 H95 1.100650
C96 H99 1.100461
C96 C97 1.405287
C97 C100 1.405478
C97 H98 1.101539
C100 H101 1.102084
O102 C103 1.412130
C103 H104 1.113855
C103 H105 1.114121
C103 H106 1.106214

Solvation input

CPCM Dielectric -0.01880279Eh

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 -2534.82363006 Eh
Nuclear Repulsion 7987.15021257 Eh
Electronic Energy -10521.97384263 Eh
One Electron Energy -19433.76738535 Eh
Two Electron Energy 8911.79354272 Eh
Potential Energy -4981.32030562 Eh
Kinetic Energy 2446.49667556 Eh
Virial Ratio 2.03610344
MP2 Energy -2538.98265652 Eh
Dispersion correction -0.099632959 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.60155 12.52473 -1.07682
y -70.26458 67.57580 -2.68878
z -48.98787 48.80772 -0.18015
μ [Debye] 7.37627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.82363006 Eh
CPCM Dielectric -0.01880279 Eh
Nuclear Repulsion 7987.15021257 Eh
MP2 Energy -2538.98265652 Eh
Dispersion correction -0.099632959 Eh

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