GENERAL INFO

Title: Thiometon_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390344
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 2.079652
S1 C7 1.829313
S2 C8 1.811874
S2 C9 1.819506
S3 P4 1.928501
P4 O5 1.603091
P4 O6 1.600645
O5 C11 1.428742
O6 C12 1.433287
C7 H14 1.090393
C7 H13 1.089884
C7 C8 1.516718
C8 H16 1.089951
C8 H15 1.090771
C9 H18 1.091302
C9 H17 1.091407
C9 C10 1.515502
C10 H20 1.091922
C10 H19 1.089901
C10 H21 1.090634
C11 H24 1.090606
C11 H23 1.091188
C11 H22 1.087324
C12 H25 1.090597
C12 H27 1.087048
C12 H26 1.090288

Solvation input

CPCM Dielectric -0.01493901Eh

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 -1924.23849912 Eh
Nuclear Repulsion 1280.44791305 Eh
Electronic Energy -3204.68641217 Eh
One Electron Energy -5200.26579499 Eh
Two Electron Energy 1995.57938282 Eh
Potential Energy -3843.85898137 Eh
Kinetic Energy 1919.62048225 Eh
Virial Ratio 2.00240569
Dispersion correction -0.012523561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.10261 -5.04060 -0.93799
y -8.29701 8.05921 -0.23781
z -2.83300 2.90673 0.07373
μ [Debye] 2.46674

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23849912 Eh
Final Single Point Energy -1924.25102268
CPCM Dielectric -0.01493901 Eh
Nuclear Repulsion 1280.44791305 Eh
Dispersion correction -0.012523561 Eh

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