GENERAL INFO

Title: Thiometon_CONF157_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390491
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 2.072025
S1 C7 1.830694
S2 C8 1.811374
S2 C9 1.822299
S3 P4 1.928759
P4 O5 1.603886
P4 O6 1.599963
O5 C11 1.429283
O6 C12 1.434208
C7 H14 1.091177
C7 C8 1.513200
C7 H13 1.089840
C8 H15 1.093231
C8 H16 1.088957
C9 H17 1.092262
C9 H18 1.088848
C9 C10 1.514697
C10 H19 1.090736
C10 H21 1.091898
C10 H20 1.090747
C11 H23 1.091522
C11 H24 1.090736
C11 H22 1.087840
C12 H27 1.088009
C12 H26 1.090622
C12 H25 1.091520

Solvation input

CPCM Dielectric -0.01538977Eh

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 -1924.23393964 Eh
Nuclear Repulsion 1292.17883329 Eh
Electronic Energy -3216.41277293 Eh
One Electron Energy -5223.82090695 Eh
Two Electron Energy 2007.40813402 Eh
Potential Energy -3843.85795418 Eh
Kinetic Energy 1919.62401454 Eh
Virial Ratio 2.00240147
Dispersion correction -0.012826145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.62502 -5.40214 -0.77712
y -4.65186 4.55514 -0.09671
z 5.12290 -4.58997 0.53294
μ [Debye] 2.40773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23393964 Eh
Final Single Point Energy -1924.24676578
CPCM Dielectric -0.01538977 Eh
Nuclear Repulsion 1292.17883329 Eh
Dispersion correction -0.012826145 Eh

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