GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-35-ts-ya-c1/3w-tbuxphos-35-ts-ya-c1-orcasp 3w-tbuxphos-35-ts-ya-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3588
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 2.271606
Pd1 O2 2.085946
Pd1 O7 1.996613
O2 H4 0.984635
O2 B5 1.576587
O3 B5 1.440626
O3 H27 0.971212
B5 C9 1.647807
B5 O6 1.455219
O6 H26 0.972229
O7 H8 0.982782
C9 C11 1.440752
C9 C10 1.399048
C10 C14 1.424883
C10 H21 1.102862
C11 H19 1.102996
C11 C12 1.385699
C12 C13 1.429023
C12 H20 1.102055
C13 C18 1.423825
C13 C14 1.443673
C14 C15 1.425844
C15 H24 1.101632
C15 C16 1.388427
C16 H25 1.100768
C16 C17 1.421211
C17 C18 1.389123
C17 H22 1.100759
C18 H23 1.101629
P28 C55 1.860987
P28 C42 1.919338
P28 C29 1.924935
C29 C30 1.543904
C29 C34 1.540304
C29 C38 1.537977
C30 H33 1.110882
C30 H32 1.105600
C30 H31 1.106494
C34 H35 1.105369
C34 H36 1.110581
C34 H37 1.107513
C38 H41 1.106516
C38 H39 1.106229
C38 H40 1.110718
C42 C47 1.536678
C42 C51 1.535027
C42 C43 1.538306
C43 H45 1.106233
C43 H44 1.109921
C43 H46 1.110166
C47 H49 1.109581
C47 H50 1.106565
C47 H48 1.105377
C51 H53 1.111078
C51 H54 1.105513
C51 H52 1.106361
C55 C101 1.416608
C55 C56 1.426879
C56 C57 1.505768
C56 C95 1.416201
C57 C58 1.424345
C57 C84 1.424986
C58 C69 1.406173
C58 C59 1.526951
C59 C64 1.541787
C59 C60 1.535269
C59 H68 1.108772
C60 H63 1.106672
C60 H61 1.109123
C60 H62 1.109781
C64 H67 1.106824
C64 H66 1.109894
C64 H65 1.109658
C69 C71 1.406114
C69 H70 1.101265
C71 C72 1.524817
C71 C82 1.407379
C72 H73 1.112164
C72 C78 1.539124
C72 C74 1.538130
C74 H76 1.109194
C74 H75 1.107838
C74 H77 1.108846
C78 H80 1.108545
C78 H79 1.109393
C78 H81 1.109774
C82 H83 1.098944
C82 C84 1.407203
C84 C85 1.524980
C85 C87 1.535777
C85 H86 1.108731
C85 C91 1.541657
C87 H88 1.107196
C87 H90 1.109146
C87 H89 1.110015
C91 H92 1.106876
C91 H94 1.109758
C91 H93 1.109723
C95 H96 1.099694
C95 C97 1.398256
C97 C98 1.400424
C97 H100 1.100442
C98 H99 1.100260
C98 C101 1.398882
C101 H102 1.095679

Solvation input

CPCM Dielectric -0.01757695Eh

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 -2308.59614973 Eh
Nuclear Repulsion 7306.77766366 Eh
Electronic Energy -9615.37381339 Eh
One Electron Energy -17764.78491224 Eh
Two Electron Energy 8149.41109885 Eh
Potential Energy -4529.67135268 Eh
Kinetic Energy 2221.07520295 Eh
Virial Ratio 2.03940477
MP2 Energy -2312.42822566 Eh
Dispersion correction -0.100948097 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.88587 28.89690 1.01103
y -39.70937 36.66014 -3.04923
z -54.35517 52.64321 -1.71196
μ [Debye] 9.25257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.59614973 Eh
CPCM Dielectric -0.01757695 Eh
Nuclear Repulsion 7306.77766366 Eh
MP2 Energy -2312.42822566 Eh
Dispersion correction -0.100948097 Eh

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