GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-22-c5 3q-adjohnphos-22-c5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/726
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 C10 1.983464
Pd1 O2 2.102389
Pd1 P31 2.298434
O2 B4 1.345613
H3 O27 1.019176
B4 O6 1.401283
B4 O5 1.394662
O5 H29 0.973212
O6 H30 0.974458
O7 H8 0.975200
O7 H9 0.987368
C10 C12 1.427609
C10 C11 1.392857
C11 H22 1.100985
C11 C15 1.426867
C12 H20 1.099460
C12 C13 1.390667
C13 C14 1.424940
C13 H21 1.102300
C14 C19 1.425289
C14 C15 1.442785
C15 C16 1.427003
C16 C17 1.387019
C16 H25 1.101381
C17 H26 1.100765
C17 C18 1.422017
C18 C19 1.387257
C18 H23 1.100571
C19 H24 1.101516
O27 H28 0.982960
P31 C32 1.859474
P31 C53 1.953323
P31 C78 1.928638
C32 C33 1.413737
C32 C41 1.432754
C33 H34 1.097570
C33 C35 1.400474
C35 H36 1.100319
C35 C37 1.400255
C37 H40 1.100478
C37 C38 1.400369
C38 C41 1.413785
C38 H39 1.100463
C41 C42 1.504978
C42 C51 1.412290
C42 C43 1.412976
C43 C45 1.403420
C43 H44 1.099475
C45 H46 1.100775
C45 C47 1.407068
C47 C48 1.402277
C47 H50 1.100929
C48 C51 1.406136
C48 H49 1.099048
C51 H52 1.097650
C53 C72 1.550213
C53 C75 1.549751
C53 C54 1.556197
C54 H56 1.104573
C54 C57 1.541989
C54 H55 1.108586
C57 H58 1.110836
C57 C69 1.538949
C57 C59 1.538000
C59 H68 1.111250
C59 C61 1.538567
C59 H60 1.111678
C61 C72 1.546767
C61 H62 1.111189
C61 C63 1.537506
C63 C64 1.537054
C63 H67 1.111279
C63 H66 1.111853
C64 C75 1.541735
C64 H65 1.110667
C64 C69 1.538906
C69 H70 1.110301
C69 H71 1.111361
C72 H73 1.106464
C72 H74 1.109460
C75 H76 1.100682
C75 H77 1.107888
C78 C97 1.547135
C78 C100 1.544051
C78 C79 1.550528
C79 H81 1.110262
C79 H80 1.101473
C79 C82 1.548118
C82 C84 1.541239
C82 H83 1.111101
C82 C94 1.537009
C84 C86 1.540681
C84 H93 1.111207
C84 H85 1.111977
C86 H87 1.110754
C86 C97 1.541898
C86 C88 1.539229
C88 C89 1.538828
C88 H91 1.110329
C88 H92 1.111334
C89 C100 1.540171
C89 H90 1.111258
C89 C94 1.536838
C94 H95 1.111389
C94 H96 1.111471
C97 H99 1.110216
C97 H98 1.108733
C100 H102 1.100477
C100 H101 1.105931

Solvation input

CPCM Dielectric -0.01703356Eh

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 -2495.39224480 Eh
Nuclear Repulsion 8091.12579268 Eh
Electronic Energy -10586.51803749 Eh
One Electron Energy -19586.33223740 Eh
Two Electron Energy 8999.81419991 Eh
Potential Energy -4902.70644209 Eh
Kinetic Energy 2407.31419728 Eh
Virial Ratio 2.03658768
MP2 Energy -2499.49879546 Eh
Dispersion correction -0.106671808 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -105.73992 103.82085 -1.91907
y 50.70678 -47.94903 2.75774
z 21.02216 -20.85871 0.16345
μ [Debye] 8.54993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.3922448 Eh
CPCM Dielectric -0.01703356 Eh
Nuclear Repulsion 8091.12579268 Eh
MP2 Energy -2499.49879546 Eh
Dispersion correction -0.106671808 Eh

Report data Creative Commons License
This HTML file Creative Commons License