GENERAL INFO

Title: Thiometon_CONF159_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390489
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 2.075886
S1 C7 1.820231
S2 C9 1.815711
S2 C8 1.807705
S3 P4 1.927902
P4 O5 1.599760
P4 O6 1.604931
O5 C11 1.431860
O6 C12 1.428381
C7 H14 1.091184
C7 H13 1.090864
C7 C8 1.515421
C8 H15 1.092255
C8 H16 1.091384
C9 H18 1.091749
C9 C10 1.515417
C9 H17 1.091627
C10 H20 1.089993
C10 H19 1.091892
C10 H21 1.090431
C11 H24 1.090149
C11 H23 1.089934
C11 H22 1.086839
C12 H27 1.090708
C12 H25 1.086810
C12 H26 1.089738

Solvation input

CPCM Dielectric -0.01822636Eh

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 -1924.23707315 Eh
Nuclear Repulsion 1271.49978917 Eh
Electronic Energy -3195.73686232 Eh
One Electron Energy -5182.87840400 Eh
Two Electron Energy 1987.14154168 Eh
Potential Energy -3843.86771485 Eh
Kinetic Energy 1919.63064170 Eh
Virial Ratio 2.00239964
Dispersion correction -0.011340197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.70196 -12.40449 0.29747
y -0.96961 1.05495 0.08534
z -1.74688 1.03190 -0.71498
μ [Debye] 1.98027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23707315 Eh
Final Single Point Energy -1924.24841335
CPCM Dielectric -0.01822636 Eh
Nuclear Repulsion 1271.49978917 Eh
Dispersion correction -0.011340197 Eh

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