GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-83-ts-t2-t3-6mps/3w-tbuxphos-83-ts-t2-t3-6mps-orcasp 3w-tbuxphos-83-ts-t2-t3-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3532
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 C2 2.011484
Pd1 O19 1.999385
Pd1 O21 2.180806
C2 C17 1.434264
C2 C3 1.396745
C3 C5 1.432065
C3 H4 1.100873
C5 C14 1.442713
C5 C6 1.427078
C6 C8 1.387332
C6 H7 1.101661
C8 C10 1.421601
C8 H9 1.100646
C10 C12 1.387437
C10 H11 1.100401
C12 C14 1.425299
C12 H13 1.101362
C14 C15 1.426200
C15 C17 1.390886
C15 H16 1.102361
C17 H18 1.101896
O19 H20 0.977298
O21 B27 1.792212
O21 H22 0.977805
O21 H23 1.319542
H23 O24 1.142126
O24 H25 0.988830
O24 H26 1.091902
B27 O30 1.480777
B27 O28 1.406858
B27 O32 1.413455
O28 H29 0.971662
O30 H31 0.978561
O32 H33 0.987655
P34 C35 1.944624
P34 C94 1.943477
P34 C48 1.876658
C35 C40 1.538300
C35 C36 1.533967
C35 C44 1.538262
C36 H39 1.102088
C36 H37 1.111109
C36 H38 1.106044
C40 H41 1.111222
C40 H43 1.103623
C40 H42 1.106211
C44 H47 1.105918
C44 H46 1.106274
C44 H45 1.111432
C48 C49 1.416274
C48 C55 1.427206
C49 H50 1.093418
C49 C51 1.398401
C51 C52 1.399813
C51 H107 1.100375
C52 C53 1.397242
C52 H108 1.100453
C53 C55 1.418008
C53 H54 1.099827
C55 C56 1.504746
C56 C83 1.429527
C56 C57 1.422619
C57 C58 1.530155
C57 C68 1.411134
C58 C59 1.539430
C58 C63 1.541545
C58 H67 1.109883
C59 H62 1.108696
C59 H61 1.109122
C59 H60 1.108912
C63 H64 1.109482
C63 H66 1.106665
C63 H65 1.109496
C68 C70 1.400984
C68 H69 1.098660
C70 C71 1.526656
C70 C81 1.407899
C71 C72 1.531656
C71 H80 1.115335
C71 C76 1.541120
C72 H75 1.106739
C72 H74 1.108392
C72 H73 1.110097
C76 H77 1.109837
C76 H79 1.107969
C76 H78 1.109295
C81 C83 1.403665
C81 H82 1.100862
C83 C84 1.528568
C84 H85 1.108324
C84 C90 1.541947
C84 C86 1.532838
C86 H88 1.110016
C86 H87 1.106117
C86 H89 1.108844
C90 H93 1.109399
C90 H91 1.106681
C90 H92 1.110158
C94 C99 1.546817
C94 C103 1.541215
C94 C95 1.541208
C95 H96 1.106156
C95 H98 1.110828
C95 H97 1.105849
C99 H100 1.105813
C99 H102 1.111308
C99 H101 1.106605
C103 H106 1.111181
C103 H105 1.107632
C103 H104 1.108024

Solvation input

CPCM Dielectric -0.01776642Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2461.09325260 Eh
Nuclear Repulsion 7979.65854792 Eh
Electronic Energy -10440.75180051 Eh
One Electron Energy -19318.70291768 Eh
Two Electron Energy 8877.95111717 Eh
Potential Energy -4834.14512305 Eh
Kinetic Energy 2373.05187045 Eh
Virial Ratio 2.03710049
MP2 Energy -2465.17517368 Eh
Dispersion correction -0.104494497 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.88213 48.50105 -1.38108
y -92.35603 91.44154 -0.91449
z 17.62048 -17.55960 0.06088
μ [Debye] 4.21308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.0932526 Eh
CPCM Dielectric -0.01776642 Eh
Nuclear Repulsion 7979.65854792 Eh
MP2 Energy -2465.17517368 Eh
Dispersion correction -0.104494497 Eh

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