GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-41-p1-boh3 9b-cptjohnphos-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/591
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H65BO4P2Pd
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 2.101229
Pd1 C9 2.033807
Pd1 P78 2.314057
O2 H3 0.978327
O4 H6 0.996283
O4 B7 1.383576
O5 H26 1.000972
O5 B7 1.377680
B7 O8 1.381654
O8 H27 0.972837
C9 C10 1.390990
C9 C11 1.432175
C10 H21 1.099263
C10 C14 1.428663
C11 C12 1.389274
C11 H19 1.099906
C12 H20 1.101962
C12 C13 1.424832
C13 C18 1.425271
C13 C14 1.441200
C14 C15 1.426242
C15 H24 1.101125
C15 C16 1.387217
C16 H25 1.100752
C16 C17 1.421867
C17 C18 1.387390
C17 H22 1.100675
C18 H23 1.101585
P28 C29 1.874460
P28 C43 1.899772
P28 C57 1.871971
C29 C30 1.547485
C29 H42 1.113063
C29 C39 1.535379
C30 C33 1.550218
C30 H32 1.107828
C30 H31 1.108621
C33 H35 1.108704
C33 C36 1.552002
C33 H34 1.107848
C36 H38 1.110049
C36 H37 1.107899
C36 C39 1.536192
C39 H40 1.104432
C39 H41 1.106083
C43 C44 1.559703
C43 H56 1.106089
C43 C53 1.555533
C44 H46 1.110815
C44 C47 1.534042
C44 H45 1.107456
C47 H52 1.109513
C47 H48 1.108745
C47 C49 1.533606
C49 H51 1.111882
C49 H50 1.108484
C49 C53 1.541917
C53 H55 1.104263
C53 H54 1.103295
C57 C58 1.428788
C57 C76 1.410291
C58 C70 1.413079
C58 C59 1.491365
C59 C60 1.409592
C59 C68 1.414422
C60 H67 1.101070
C60 C61 1.401958
C61 H62 1.101275
C61 C63 1.403675
C63 H64 1.100539
C63 C65 1.404773
C65 H66 1.100743
C65 C68 1.402045
C68 H69 1.100660
C70 H71 1.100483
C70 C72 1.399569
C72 H75 1.100345
C72 C73 1.398316
C73 H74 1.099926
C73 C76 1.401438
C76 H77 1.095479
P78 C79 1.860723
P78 C107 1.867443
P78 C93 1.878519
C79 C89 1.541412
C79 H92 1.110127
C79 C80 1.527177
C80 H82 1.104934
C80 C83 1.540563
C80 H81 1.104500
C83 H85 1.109415
C83 C86 1.557654
C83 H84 1.109122
C86 C89 1.547632
C86 H88 1.108508
C86 H87 1.108405
C89 H90 1.106643
C89 H91 1.111347
C93 C103 1.542775
C93 C94 1.557980
C93 H106 1.109218
C94 C97 1.548109
C94 H95 1.107617
C94 H96 1.108572
C97 H98 1.108328
C97 C99 1.537098
C97 H102 1.108176
C99 H101 1.112833
C99 H100 1.108500
C99 C103 1.534082
C103 H104 1.105746
C103 H105 1.108284
C107 C108 1.425567
C107 C126 1.413318
C108 C109 1.495116
C108 C120 1.414049
C109 C118 1.411585
C109 C110 1.411448
C110 H117 1.099048
C110 C111 1.403228
C111 H116 1.100636
C111 C112 1.403610
C112 H113 1.100433
C112 C114 1.404119
C114 H115 1.100680
C114 C118 1.402856
C118 H119 1.100714
C120 H121 1.100858
C120 C122 1.401489
C122 H125 1.100604
C122 C123 1.401049
C123 C126 1.399653
C123 H124 1.100196
C126 H127 1.101124

Solvation input

CPCM Dielectric -0.02346024Eh

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 -3224.98230775 Eh
Nuclear Repulsion 11419.06832668 Eh
Electronic Energy -14644.05063443 Eh
One Electron Energy -27225.46322695 Eh
Two Electron Energy 12581.41259252 Eh
Potential Energy -6359.56690051 Eh
Kinetic Energy 3134.58459276 Eh
Virial Ratio 2.02883882
MP2 Energy -3229.94291747 Eh
Dispersion correction -0.135552057 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.40952 -24.47051 0.93901
y 71.02910 -66.97153 4.05757
z 2.52017 -3.82370 -1.30354
μ [Debye] 11.09250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3224.98230775 Eh
CPCM Dielectric -0.02346024 Eh
Nuclear Repulsion 11419.06832668 Eh
MP2 Energy -3229.94291747 Eh
Dispersion correction -0.135552057 Eh

Report data Creative Commons License
This HTML file Creative Commons License