GENERAL INFO

Title: Thiometon_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390350
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 1.836236
S1 P4 2.075278
S2 C8 1.815419
S2 C9 1.816725
S3 P4 1.929488
P4 O5 1.599614
P4 O6 1.604619
O5 C11 1.434072
O6 C12 1.429984
C7 H14 1.090233
C7 H13 1.088254
C7 C8 1.516241
C8 H15 1.091079
C8 H16 1.090374
C9 C10 1.515979
C9 H18 1.092029
C9 H17 1.091758
C10 H21 1.089979
C10 H20 1.092160
C10 H19 1.089772
C11 H23 1.090654
C11 H22 1.090094
C11 H24 1.087506
C12 H26 1.087589
C12 H27 1.090514
C12 H25 1.091573

Solvation input

CPCM Dielectric -0.01503314Eh

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 -1924.23598207 Eh
Nuclear Repulsion 1265.58391170 Eh
Electronic Energy -3189.81989377 Eh
One Electron Energy -5170.63863286 Eh
Two Electron Energy 1980.81873910 Eh
Potential Energy -3843.85107626 Eh
Kinetic Energy 1919.61509419 Eh
Virial Ratio 2.00240720
Dispersion correction -0.011887998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.52390 -7.25304 -0.72914
y -6.06588 5.77617 -0.28971
z 3.85619 -3.46136 0.39483
μ [Debye] 2.23255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23598207 Eh
Final Single Point Energy -1924.24787007
CPCM Dielectric -0.01503314 Eh
Nuclear Repulsion 1265.5839117 Eh
Dispersion correction -0.011887998 Eh

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