GENERAL INFO

Title: Thiometon_CONF351_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390381
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 2.079118
S1 C7 1.835834
S2 C8 1.815370
S2 C9 1.818916
S3 P4 1.922225
P4 O5 1.601844
P4 O6 1.599275
O5 C11 1.427763
O6 C12 1.430660
C7 H13 1.089048
C7 C8 1.515822
C7 H14 1.091515
C8 H16 1.088560
C8 H15 1.091078
C9 H18 1.091343
C9 H17 1.091803
C9 C10 1.515858
C10 H20 1.090720
C10 H21 1.092067
C10 H19 1.090077
C11 H22 1.087250
C11 H23 1.091692
C11 H24 1.090627
C12 H25 1.087973
C12 H26 1.090500
C12 H27 1.092413

Solvation input

CPCM Dielectric -0.01987435Eh

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 -1924.23928873 Eh
Nuclear Repulsion 1249.32844994 Eh
Electronic Energy -3173.56773867 Eh
One Electron Energy -5137.54550629 Eh
Two Electron Energy 1963.97776762 Eh
Potential Energy -3843.84827508 Eh
Kinetic Energy 1919.60898635 Eh
Virial Ratio 2.00241211
Dispersion correction -0.011665165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.79216 -17.91359 1.87857
y 1.69625 -1.67500 0.02126
z 1.78688 -2.05020 -0.26332
μ [Debye] 4.82193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23928873 Eh
Final Single Point Energy -1924.25095389
CPCM Dielectric -0.01987435 Eh
Nuclear Repulsion 1249.32844994 Eh
Dispersion correction -0.011665165 Eh

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