GENERAL INFO

Title: Thiometon_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390348
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 C7 1.836210
S1 P4 2.075244
S2 C8 1.816387
S2 C9 1.817339
S3 P4 1.929342
P4 O5 1.599676
P4 O6 1.604053
O5 C11 1.433231
O6 C12 1.429331
C7 H14 1.090157
C7 H13 1.088326
C7 C8 1.515902
C8 H15 1.091044
C8 H16 1.090431
C9 H18 1.091954
C9 H17 1.091691
C9 C10 1.515797
C10 H19 1.090186
C10 H20 1.090065
C10 H21 1.092515
C11 H24 1.090518
C11 H23 1.090071
C11 H22 1.087325
C12 H26 1.087297
C12 H27 1.090554
C12 H25 1.091254

Solvation input

CPCM Dielectric -0.01501161Eh

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 -1924.23597920 Eh
Nuclear Repulsion 1265.24739763 Eh
Electronic Energy -3189.48337683 Eh
One Electron Energy -5169.97148445 Eh
Two Electron Energy 1980.48810762 Eh
Potential Energy -3843.85266267 Eh
Kinetic Energy 1919.61668347 Eh
Virial Ratio 2.00240636
Dispersion correction -0.011866586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.45311 -7.20397 -0.75086
y -6.03665 5.75637 -0.28028
z 3.92043 -3.52398 0.39646
μ [Debye] 2.27278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2359792 Eh
Final Single Point Energy -1924.24784579
CPCM Dielectric -0.01501161 Eh
Nuclear Repulsion 1265.24739763 Eh
Dispersion correction -0.011866586 Eh

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