GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-17-ts-t2-t3 3q-adjohnphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/731
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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 O2 2.022987
Pd1 C12 1.995492
Pd1 P31 2.472012
O2 H3 0.978404
O4 H6 0.986272
O4 H5 0.979666
O7 H8 0.990638
O7 B9 1.377686
B9 O10 1.392091
B9 O11 1.368751
O10 H29 0.975599
O11 H30 0.973291
C12 C14 1.431376
C12 C13 1.390427
C13 H24 1.100511
C13 C17 1.428001
C14 C15 1.387966
C14 H22 1.101758
C15 H23 1.102171
C15 C16 1.425562
C16 C17 1.442582
C16 C21 1.424868
C17 C18 1.427132
C18 C19 1.388205
C18 H27 1.102222
C19 H28 1.100851
C19 C20 1.421437
C20 C21 1.387886
C20 H25 1.100493
C21 H26 1.101511
P31 C53 1.912068
P31 C78 1.925035
P31 C32 1.860694
C32 C33 1.424305
C32 C51 1.414454
C33 C45 1.415611
C33 C34 1.493323
C34 C35 1.412035
C34 C43 1.413707
C35 C37 1.405040
C35 H36 1.100704
C37 H38 1.100547
C37 C39 1.408025
C39 H40 1.101080
C39 C41 1.403868
C41 H42 1.099988
C41 C43 1.405457
C43 H44 1.100674
C45 C47 1.398478
C45 H46 1.100562
C47 H48 1.100518
C47 C49 1.401202
C49 C51 1.399926
C49 H50 1.100426
C51 H52 1.096345
C53 C54 1.550083
C53 C72 1.546506
C53 C75 1.548072
C54 H55 1.110517
C54 C57 1.540339
C54 H56 1.105728
C57 H58 1.110964
C57 C69 1.540160
C57 C59 1.538627
C59 H60 1.111486
C59 H68 1.111590
C59 C61 1.539191
C61 C63 1.540331
C61 H62 1.111199
C61 C72 1.547175
C63 H67 1.111478
C63 C64 1.539685
C63 H66 1.111795
C64 C69 1.539926
C64 H65 1.110794
C64 C75 1.541811
C69 H71 1.111425
C69 H70 1.110789
C72 H73 1.109087
C72 H74 1.106457
C75 H77 1.109467
C75 H76 1.108121
C78 C79 1.553081
C78 C100 1.548695
C78 C97 1.557410
C79 C82 1.541588
C79 H81 1.108394
C79 H80 1.108926
C82 C94 1.539583
C82 H83 1.110984
C82 C84 1.539496
C84 H93 1.111753
C84 H85 1.110205
C84 C86 1.539232
C86 C97 1.540647
C86 H87 1.111415
C86 C88 1.538122
C88 H91 1.111753
C88 H92 1.111611
C88 C89 1.538653
C89 C100 1.546271
C89 H90 1.111376
C89 C94 1.539993
C94 H96 1.111611
C94 H95 1.111902
C97 H98 1.108814
C97 H99 1.109440
C100 H101 1.108484
C100 H102 1.108876

Solvation input

CPCM Dielectric -0.01536452Eh

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 -2495.36030813 Eh
Nuclear Repulsion 7971.22505127 Eh
Electronic Energy -10466.58535940 Eh
One Electron Energy -19347.47862214 Eh
Two Electron Energy 8880.89326274 Eh
Potential Energy -4902.72623384 Eh
Kinetic Energy 2407.36592571 Eh
Virial Ratio 2.03655214
MP2 Energy -2499.45691675 Eh
Dispersion correction -0.103948942 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 85.75307 -84.65374 1.09933
y 2.24376 -1.21261 1.03115
z 43.87045 -43.41493 0.45552
μ [Debye] 4.00225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.36030813 Eh
CPCM Dielectric -0.01536452 Eh
Nuclear Repulsion 7971.22505127 Eh
MP2 Energy -2499.45691675 Eh
Dispersion correction -0.103948942 Eh

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