GENERAL INFO

Title: Thiometon_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390503
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 2.086865
S1 C7 1.836445
S2 C9 1.816944
S2 C8 1.811892
S3 P4 1.922545
P4 O5 1.596133
P4 O6 1.603868
O5 C11 1.432721
O6 C12 1.430292
C7 H13 1.089467
C7 H14 1.090523
C7 C8 1.514345
C8 H15 1.091374
C8 H16 1.090007
C9 H17 1.091488
C9 C10 1.514742
C9 H18 1.091251
C10 H21 1.091913
C10 H20 1.090786
C10 H19 1.089995
C11 H24 1.089257
C11 H23 1.087377
C11 H22 1.091118
C12 H25 1.090821
C12 H27 1.087040
C12 H26 1.090638

Solvation input

CPCM Dielectric -0.01902855Eh

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 -1924.23695829 Eh
Nuclear Repulsion 1238.09508087 Eh
Electronic Energy -3162.33203916 Eh
One Electron Energy -5115.63183009 Eh
Two Electron Energy 1953.29979093 Eh
Potential Energy -3843.85511692 Eh
Kinetic Energy 1919.61815863 Eh
Virial Ratio 2.00240610
Dispersion correction -0.010635071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.92586 -12.91466 0.01120
y 8.85353 -6.36607 2.48747
z -6.78335 5.94006 -0.84329
μ [Debye] 6.67615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23695829 Eh
Final Single Point Energy -1924.24759336
CPCM Dielectric -0.01902855 Eh
Nuclear Repulsion 1238.09508087 Eh
Dispersion correction -0.010635071 Eh

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