GENERAL INFO

Title: Thiometon_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390372
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P4 2.086317
S1 C7 1.821024
S2 C8 1.806246
S2 C9 1.815245
S3 P4 1.923133
P4 O6 1.596406
P4 O5 1.603933
O5 C11 1.429412
O6 C12 1.432245
C7 H14 1.090974
C7 H13 1.091067
C7 C8 1.516087
C8 H15 1.091001
C8 H16 1.092438
C9 C10 1.515341
C9 H18 1.091577
C9 H17 1.091683
C10 H21 1.091849
C10 H19 1.090589
C10 H20 1.090026
C11 H22 1.090734
C11 H23 1.087358
C11 H24 1.091014
C12 H25 1.087226
C12 H27 1.089834
C12 H26 1.090486

Solvation input

CPCM Dielectric -0.01774071Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.23697502 Eh
Nuclear Repulsion 1285.42204828 Eh
Electronic Energy -3209.65902330 Eh
One Electron Energy -5210.48020239 Eh
Two Electron Energy 2000.82117909 Eh
Potential Energy -3843.86273434 Eh
Kinetic Energy 1919.62575932 Eh
Virial Ratio 2.00240214
Dispersion correction -0.012084734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.45277 -14.31887 1.13390
y 4.32921 -2.69883 1.63038
z -3.91637 3.86659 -0.04977
μ [Debye] 5.04938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23697502 Eh
Final Single Point Energy -1924.24905975
CPCM Dielectric -0.01774071 Eh
Nuclear Repulsion 1285.42204828 Eh
Dispersion correction -0.012084734 Eh

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