GENERAL INFO

Title: Thiometon_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390522
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 1.834764
S1 P4 2.090258
S2 C8 1.815262
S2 C9 1.820706
S3 P4 1.923477
P4 O5 1.596752
P4 O6 1.603067
O5 C11 1.431260
O6 C12 1.428245
C7 H14 1.090365
C7 H13 1.089432
C7 C8 1.515900
C8 H15 1.091035
C8 H16 1.089840
C9 H18 1.091613
C9 H17 1.091891
C9 C10 1.516613
C10 H19 1.091990
C10 H21 1.090288
C10 H20 1.089880
C11 H24 1.089751
C11 H23 1.087347
C11 H22 1.091907
C12 H27 1.091485
C12 H26 1.088113
C12 H25 1.091572

Solvation input

CPCM Dielectric -0.01609126Eh

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 -1924.23712323 Eh
Nuclear Repulsion 1265.36025257 Eh
Electronic Energy -3189.59737580 Eh
One Electron Energy -5170.12029365 Eh
Two Electron Energy 1980.52291785 Eh
Potential Energy -3843.83519516 Eh
Kinetic Energy 1919.59807193 Eh
Virial Ratio 2.00241668
Dispersion correction -0.011806152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.31916 -6.49362 -1.17446
y -2.26037 3.18007 0.91970
z -3.08209 2.83222 -0.24987
μ [Debye] 3.84445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23712323 Eh
Final Single Point Energy -1924.24892938
CPCM Dielectric -0.01609126 Eh
Nuclear Repulsion 1265.36025257 Eh
Dispersion correction -0.011806152 Eh

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