GENERAL INFO

Title: Thiometon_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390528
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 2.079248
S1 C7 1.829405
S2 C8 1.817530
S2 C9 1.817064
S3 P4 1.927044
P4 O6 1.600501
P4 O5 1.605064
O5 C11 1.428612
O6 C12 1.433271
C7 C8 1.515666
C7 H13 1.089649
C7 H14 1.089754
C8 H16 1.090659
C8 H15 1.091046
C9 H17 1.091912
C9 C10 1.515050
C9 H18 1.091569
C10 H21 1.089906
C10 H20 1.090389
C10 H19 1.092018
C11 H22 1.091327
C11 H24 1.087292
C11 H23 1.090490
C12 H26 1.087109
C12 H25 1.090371
C12 H27 1.090390

Solvation input

CPCM Dielectric -0.01652799Eh

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 -1924.23755304 Eh
Nuclear Repulsion 1246.50462200 Eh
Electronic Energy -3170.74217504 Eh
One Electron Energy -5132.57724658 Eh
Two Electron Energy 1961.83507155 Eh
Potential Energy -3843.85937640 Eh
Kinetic Energy 1919.62182336 Eh
Virial Ratio 2.00240450
Dispersion correction -0.010998431 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.04006 -11.06976 -0.02970
y 4.58648 -3.29210 1.29437
z -2.76043 2.63397 -0.12646
μ [Debye] 3.30656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23755304 Eh
Final Single Point Energy -1924.24855147
CPCM Dielectric -0.01652799 Eh
Nuclear Repulsion 1246.504622 Eh
Dispersion correction -0.010998431 Eh

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