GENERAL INFO

Title: /3q-ruphos/3q-ruphos-05-c2/3q-ruphos-05-c2-orcasp 3q-ruphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4036
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 C9 1.986032
Pd1 O2 2.164512
Pd1 P28 2.238606
Pd1 O7 2.192488
O2 B4 1.543089
O2 H3 0.976323
B4 O5 1.435034
B4 O7 1.525601
B4 O6 1.451428
O5 H27 0.971532
O6 H26 0.972275
O7 H8 0.981073
C9 C10 1.392867
C9 C11 1.431096
C10 C14 1.425905
C10 H21 1.099601
C11 C12 1.389278
C11 H19 1.101322
C12 H20 1.102228
C12 C13 1.425878
C13 C18 1.425493
C13 C14 1.442691
C14 C15 1.427074
C15 H24 1.101531
C15 C16 1.387439
C16 H25 1.101005
C16 C17 1.422141
C17 C18 1.387857
C17 H22 1.100732
C18 H23 1.101772
P28 C63 1.856324
P28 C29 1.866655
P28 C46 1.866383
C29 H42 1.113991
C29 C30 1.538745
C29 C43 1.541593
C30 H41 1.110981
C30 C31 1.537239
C30 H40 1.108517
C31 C34 1.535024
C31 H32 1.110335
C31 H33 1.113504
C34 H36 1.113597
C34 H35 1.110239
C34 C37 1.535232
C37 H38 1.113113
C37 H39 1.110235
C37 C43 1.534077
C43 H44 1.110166
C43 H45 1.108290
C46 C60 1.537891
C46 H59 1.111365
C46 C47 1.540406
C47 H57 1.108242
C47 C48 1.534883
C47 H58 1.111422
C48 H50 1.112962
C48 H49 1.110155
C48 C51 1.534195
C51 C54 1.534212
C51 H52 1.110513
C51 H53 1.113739
C54 H56 1.110929
C54 H55 1.112320
C54 C60 1.536435
C60 H62 1.107053
C60 H61 1.109807
C63 C72 1.425458
C63 C64 1.413609
C64 H71 1.096918
C64 C65 1.400516
C65 H66 1.100107
C65 C67 1.401225
C67 H68 1.100576
C67 C69 1.400025
C69 H70 1.100301
C69 C72 1.409371
C72 C73 1.492830
C73 C74 1.417508
C73 C92 1.419420
C74 C86 1.410472
C74 O75 1.364153
O75 C76 1.441347
C76 H85 1.114385
C76 C81 1.522760
C76 C77 1.527423
C77 H78 1.108813
C77 H80 1.108195
C77 H79 1.107289
C81 H82 1.107448
C81 H83 1.108494
C81 H84 1.106869
C86 C88 1.401816
C86 H87 1.097263
C88 C89 1.401455
C88 H91 1.100665
C89 H90 1.098111
C89 C92 1.417073
C92 O93 1.354166
O93 C94 1.461362
C94 C100 1.519304
C94 H99 1.111801
C94 C95 1.526711
C95 H96 1.109278
C95 H97 1.108287
C95 H98 1.107574
C100 H101 1.107911
C100 H102 1.108872
C100 H103 1.104963

Solvation input

CPCM Dielectric -0.01743570Eh

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 -2495.64630481 Eh
Nuclear Repulsion 7974.79286028 Eh
Electronic Energy -10470.43916509 Eh
One Electron Energy -19357.66593120 Eh
Two Electron Energy 8887.22676610 Eh
Potential Energy -4903.15614793 Eh
Kinetic Energy 2407.50984311 Eh
Virial Ratio 2.03660897
MP2 Energy -2499.72539266 Eh
Dispersion correction -0.099136442 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 82.33568 -80.31554 2.02013
y 107.55586 -105.46824 2.08763
z 57.19794 -56.79171 0.40623
μ [Debye] 7.45581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.64630481 Eh
CPCM Dielectric -0.0174357 Eh
Nuclear Repulsion 7974.79286028 Eh
MP2 Energy -2499.72539266 Eh
Dispersion correction -0.099136442 Eh

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