GENERAL INFO

Title: Thiometon_CONF323_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390392
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 2.069338
S1 C7 1.836826
S2 C8 1.811923
S2 C9 1.819967
S3 P4 1.923958
P4 O6 1.606879
P4 O5 1.599796
O5 C11 1.433709
O6 C12 1.427161
C7 H13 1.088882
C7 C8 1.517395
C7 H14 1.090357
C8 H15 1.090721
C8 H16 1.089513
C9 H18 1.092023
C9 C10 1.516632
C9 H17 1.091056
C10 H19 1.090200
C10 H21 1.090753
C10 H20 1.090695
C11 H24 1.087050
C11 H23 1.089496
C11 H22 1.091056
C12 H26 1.087351
C12 H25 1.091253
C12 H27 1.090827

Solvation input

CPCM Dielectric -0.01820359Eh

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 -1924.23907770 Eh
Nuclear Repulsion 1260.03368085 Eh
Electronic Energy -3184.27275855 Eh
One Electron Energy -5158.97289431 Eh
Two Electron Energy 1974.70013576 Eh
Potential Energy -3843.84998138 Eh
Kinetic Energy 1919.61090368 Eh
Virial Ratio 2.00241100
Dispersion correction -0.011835420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.79214 -12.17526 0.61687
y 2.28892 -1.67057 0.61835
z 15.78557 -13.91152 1.87405
μ [Debye] 5.25541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2390777 Eh
Final Single Point Energy -1924.25091312
CPCM Dielectric -0.01820359 Eh
Nuclear Repulsion 1260.03368085 Eh
Dispersion correction -0.011835420 Eh

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