GENERAL INFO

Title: Thiometon_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390367
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 2.085858
S1 C7 1.819147
S2 C8 1.807364
S2 C9 1.821019
S3 P4 1.923289
P4 O6 1.602224
P4 O5 1.596639
O5 C11 1.432394
O6 C12 1.428948
C7 H14 1.092135
C7 H13 1.091022
C7 C8 1.516352
C8 H16 1.091336
C8 H15 1.092464
C9 H17 1.091140
C9 C10 1.516904
C9 H18 1.091858
C10 H19 1.092241
C10 H20 1.089854
C10 H21 1.090292
C11 H24 1.087231
C11 H23 1.090631
C11 H22 1.090102
C12 H26 1.090903
C12 H27 1.087505
C12 H25 1.091298

Solvation input

CPCM Dielectric -0.01768917Eh

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 -1924.23523283 Eh
Nuclear Repulsion 1293.69076951 Eh
Electronic Energy -3217.92600234 Eh
One Electron Energy -5227.00408637 Eh
Two Electron Energy 2009.07808403 Eh
Potential Energy -3843.86187884 Eh
Kinetic Energy 1919.62664601 Eh
Virial Ratio 2.00240077
Dispersion correction -0.012400298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.96264 -11.93840 1.02425
y 9.64740 -8.02204 1.62536
z -1.18054 0.56790 -0.61263
μ [Debye] 5.12548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23523283 Eh
Final Single Point Energy -1924.24763313
CPCM Dielectric -0.01768917 Eh
Nuclear Repulsion 1293.69076951 Eh
Dispersion correction -0.012400298 Eh

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