GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-16-t2-h2o/3z-adjohnphos-16-t2-h2o-orcasp 3z-adjohnphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3254
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 C12 2.008877
Pd1 O7 1.995034
Pd1 O2 2.222347
Pd1 P31 2.476765
O2 B4 1.408408
O2 H3 0.987045
B4 O6 1.352280
B4 O5 1.383662
O5 H29 0.978820
O6 H30 1.008911
O7 H8 0.977061
O9 H11 0.981532
O9 H10 0.984090
C12 C13 1.394223
C12 C14 1.432404
C13 H24 1.100656
C13 C17 1.425436
C14 C15 1.389670
C14 H22 1.101875
C15 H23 1.102257
C15 C16 1.425465
C16 C17 1.443389
C16 C21 1.426164
C17 C18 1.428873
C18 H27 1.101555
C18 C19 1.389690
C19 H28 1.100778
C19 C20 1.423385
C20 H25 1.100236
C20 C21 1.387578
C21 H26 1.101532
P31 C78 1.909821
P31 C32 1.865346
P31 C53 1.928624
C32 C33 1.426635
C32 C51 1.415833
C33 C45 1.417213
C33 C34 1.490044
C34 C43 1.412927
C34 C35 1.418082
C35 C37 1.405485
C35 H36 1.101233
C37 C39 1.404646
C37 H38 1.099952
C39 H40 1.100241
C39 C41 1.402994
C41 C43 1.404721
C41 H42 1.099807
C43 H44 1.096805
C45 H46 1.100312
C45 C47 1.397450
C47 C48 1.401212
C47 H50 1.100476
C48 H49 1.100432
C48 C51 1.399497
C51 H52 1.095648
C53 C72 1.547228
C53 C54 1.551708
C53 C75 1.554607
C54 H55 1.109023
C54 C57 1.541661
C54 H56 1.107957
C57 C59 1.539651
C57 H58 1.110927
C57 C69 1.539619
C59 H60 1.111671
C59 C61 1.539940
C59 H68 1.111342
C61 H62 1.111153
C61 C72 1.546878
C61 C63 1.539113
C63 H67 1.111352
C63 H66 1.111488
C63 C64 1.538926
C64 H65 1.111144
C64 C75 1.539717
C64 C69 1.539282
C69 H70 1.110871
C69 H71 1.111347
C72 H73 1.108203
C72 H74 1.108603
C75 H77 1.108391
C75 H76 1.112245
C78 C79 1.553310
C78 C100 1.546213
C78 C97 1.551353
C79 C82 1.541632
C79 H81 1.112590
C79 H80 1.109459
C82 H83 1.111118
C82 C94 1.538385
C82 C84 1.540365
C84 H85 1.109628
C84 C86 1.539998
C84 H93 1.111714
C86 H87 1.111074
C86 C88 1.539052
C86 C97 1.541739
C88 C89 1.539565
C88 H91 1.112046
C88 H92 1.111636
C89 H90 1.111410
C89 C94 1.539207
C89 C100 1.546870
C94 H95 1.111685
C94 H96 1.111668
C97 H98 1.109372
C97 H99 1.109869
C100 H102 1.108295
C100 H101 1.108724

Solvation input

CPCM Dielectric -0.01508037Eh

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 -2495.38004576 Eh
Nuclear Repulsion 7986.51407950 Eh
Electronic Energy -10481.89412526 Eh
One Electron Energy -19377.08476695 Eh
Two Electron Energy 8895.19064169 Eh
Potential Energy -4902.62107287 Eh
Kinetic Energy 2407.24102711 Eh
Virial Ratio 2.03661412
MP2 Energy -2499.47982209 Eh
Dispersion correction -0.104700867 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.93480 78.69773 -1.23707
y 41.41298 -40.87107 0.54190
z -3.19376 4.08610 0.89234
μ [Debye] 4.11448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.38004576 Eh
CPCM Dielectric -0.01508037 Eh
Nuclear Repulsion 7986.5140795 Eh
MP2 Energy -2499.47982209 Eh
Dispersion correction -0.104700867 Eh

Report data Creative Commons License
This HTML file Creative Commons License