GENERAL INFO

Title: /3h-ruphos/3h-ruphos-25-ts-t5-t6 3h-ruphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1138
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 2.180602
Pd1 O27 1.998003
Pd1 O2 2.144196
Pd1 P31 2.315760
O2 B4 1.484216
O2 H3 0.990794
B4 O5 1.441014
B4 O6 1.437010
B4 O7 1.576445
O5 H30 0.972374
O6 H29 0.971341
O7 H9 0.978458
O7 H8 1.202991
C10 C12 1.438219
C10 C11 1.403571
C11 H22 1.103356
C11 C15 1.425877
C12 C13 1.386185
C12 H20 1.100221
C13 C14 1.428189
C13 H21 1.102405
C14 C19 1.424712
C14 C15 1.444042
C15 C16 1.426887
C16 H25 1.101468
C16 C17 1.387094
C17 H26 1.100749
C17 C18 1.421753
C18 C19 1.388189
C18 H23 1.100822
C19 H24 1.101629
O27 H28 0.977294
P31 C66 1.846874
P31 C49 1.885055
P31 C32 1.871389
C32 C46 1.538615
C32 C33 1.535552
C32 H45 1.111290
C33 H44 1.114208
C33 C34 1.537528
C33 H43 1.107574
C34 H35 1.110670
C34 H36 1.113204
C34 C37 1.532680
C37 C40 1.532545
C37 H39 1.113941
C37 H38 1.110612
C40 C46 1.534289
C40 H42 1.110384
C40 H41 1.112711
C46 H47 1.113068
C46 H48 1.107357
C49 C50 1.543246
C49 H62 1.116030
C49 C63 1.546377
C50 C51 1.535007
C50 H60 1.106581
C50 H61 1.109584
C51 H53 1.114221
C51 H52 1.110366
C51 C54 1.532431
C54 H56 1.114378
C54 H55 1.110426
C54 C57 1.532098
C57 H59 1.110422
C57 C63 1.534480
C57 H58 1.113898
C63 H64 1.111831
C63 H65 1.105885
C66 C67 1.414365
C66 C75 1.416128
C67 C68 1.399545
C67 H74 1.099647
C68 H69 1.100526
C68 C70 1.403534
C70 C72 1.399079
C70 H71 1.100685
C72 H73 1.100461
C72 C75 1.412150
C75 C76 1.492898
C76 C95 1.418305
C76 C77 1.410328
C77 O78 1.378917
C77 C89 1.406661
O78 C79 1.456404
C79 C80 1.525067
C79 H88 1.113594
C79 C84 1.520706
C80 H82 1.107643
C80 H83 1.108002
C80 H81 1.108967
C84 H87 1.108093
C84 H85 1.108995
C84 H86 1.107639
C89 H90 1.097554
C89 C91 1.400209
C91 C92 1.402285
C91 H94 1.100666
C92 C95 1.410254
C92 H93 1.096482
C95 O96 1.358300
O96 C97 1.444303
C97 H102 1.113642
C97 C98 1.523120
C97 C103 1.528175
C98 H99 1.107932
C98 H101 1.108856
C98 H100 1.107373
C103 H104 1.108135
C103 H106 1.108619
C103 H105 1.108713

Solvation input

CPCM Dielectric -0.01732399Eh

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 -2571.83162432 Eh
Nuclear Repulsion 8265.73533166 Eh
Electronic Energy -10837.56695598 Eh
One Electron Energy -20045.97880635 Eh
Two Electron Energy 9208.41185037 Eh
Potential Energy -5055.26288055 Eh
Kinetic Energy 2483.43125623 Eh
Virial Ratio 2.03559606
MP2 Energy -2576.03085862 Eh
Dispersion correction -0.098379040 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.28529 -71.52810 0.75719
y 17.13552 -16.21962 0.91590
z 5.23923 -5.51162 -0.27239
μ [Debye] 3.09891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.83162432 Eh
CPCM Dielectric -0.01732399 Eh
Nuclear Repulsion 8265.73533166 Eh
MP2 Energy -2576.03085862 Eh
Dispersion correction -0.098379040 Eh

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