GENERAL INFO

Title: /3n-cymephos/3n-cymephos-23-ts-c5-c6/3n-cymephos-23-ts-c5-c6-orcasp 3n-cymephos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4162
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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 2.119899
Pd1 C10 2.164240
Pd1 P31 2.259049
Pd1 O27 2.020701
O2 B4 1.519006
O2 H3 0.991156
B4 O5 1.440856
B4 O7 1.546916
B4 O6 1.444904
O5 H29 0.971372
O6 H30 0.972266
O7 H8 1.336768
O7 H9 0.977922
H8 C10 1.338884
C10 C11 1.403674
C10 C12 1.435253
C11 H22 1.102858
C11 C15 1.423056
C12 H20 1.100317
C12 C13 1.384294
C13 C14 1.428253
C13 H21 1.101965
C14 C19 1.424587
C14 C15 1.444912
C15 C16 1.427154
C16 H25 1.101169
C16 C17 1.386643
C17 H26 1.100446
C17 C18 1.421996
C18 C19 1.388406
C18 H23 1.100660
C19 H24 1.101436
O27 H28 0.979944
P31 C66 1.859998
P31 C49 1.869046
P31 C32 1.870811
C32 C33 1.540652
C32 C46 1.544140
C32 H45 1.114232
C33 H44 1.111000
C33 C34 1.536606
C33 H43 1.108330
C34 H36 1.113758
C34 H35 1.110356
C34 C37 1.533688
C37 C40 1.533720
C37 H38 1.110185
C37 H39 1.113474
C40 H42 1.110101
C40 H41 1.112110
C40 C46 1.534888
C46 H47 1.109906
C46 H48 1.108206
C49 C50 1.540067
C49 C63 1.537644
C49 H62 1.112067
C50 H61 1.112029
C50 C51 1.535290
C50 H60 1.107775
C51 H53 1.112981
C51 C54 1.533783
C51 H52 1.110153
C54 H56 1.113808
C54 C57 1.534168
C54 H55 1.110441
C57 H59 1.110544
C57 H58 1.112674
C57 C63 1.536044
C63 H64 1.109737
C63 H65 1.107147
C66 C67 1.412565
C66 C75 1.427374
C67 H74 1.096850
C67 C68 1.401022
C68 C70 1.401155
C68 H69 1.100425
C70 H71 1.100440
C70 C72 1.400294
C72 C75 1.411338
C72 H73 1.100452
C75 C76 1.495102
C76 C88 1.411010
C76 C77 1.422487
C77 C82 1.410149
C77 C78 1.510226
C78 H79 1.107423
C78 H80 1.111264
C78 H81 1.105867
C82 C84 1.403403
C82 H83 1.101882
C84 H87 1.100938
C84 C85 1.402886
C85 C88 1.403576
C85 H86 1.102047
C88 H89 1.101067

Solvation input

CPCM Dielectric -0.01763709Eh

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 -2225.83161274 Eh
Nuclear Repulsion 6402.58906625 Eh
Electronic Energy -8628.42067899 Eh
One Electron Energy -15851.10452258 Eh
Two Electron Energy 7222.68384360 Eh
Potential Energy -4364.59056476 Eh
Kinetic Energy 2138.75895202 Eh
Virial Ratio 2.04071177
MP2 Energy -2229.42598983 Eh
Dispersion correction -0.087769287 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.46287 11.01962 0.55675
y 124.03501 -120.69525 3.33976
z -38.89479 37.33227 -1.56251
μ [Debye] 9.47835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2225.83161274 Eh
CPCM Dielectric -0.01763709 Eh
Nuclear Repulsion 6402.58906625 Eh
MP2 Energy -2229.42598983 Eh
Dispersion correction -0.087769287 Eh

Report data Creative Commons License
This HTML file Creative Commons License