GENERAL INFO

Title: Thiometon_CONF267_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390418
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 2.069257
S1 C7 1.840785
S2 C8 1.814278
S2 C9 1.819422
S3 P4 1.923721
P4 O6 1.600782
P4 O5 1.609452
O5 C11 1.428925
O6 C12 1.433098
C7 H13 1.088629
C7 C8 1.515958
C7 H14 1.089693
C8 H16 1.089913
C8 H15 1.090678
C9 H17 1.091134
C9 H18 1.091861
C9 C10 1.515642
C10 H20 1.089938
C10 H21 1.091862
C10 H19 1.090693
C11 H22 1.087419
C11 H24 1.090783
C11 H23 1.091129
C12 H27 1.089921
C12 H26 1.086947
C12 H25 1.090997

Solvation input

CPCM Dielectric -0.01935548Eh

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 -1924.23868608 Eh
Nuclear Repulsion 1272.42805598 Eh
Electronic Energy -3196.66674206 Eh
One Electron Energy -5183.55959796 Eh
Two Electron Energy 1986.89285590 Eh
Potential Energy -3843.84077044 Eh
Kinetic Energy 1919.60208436 Eh
Virial Ratio 2.00241540
Dispersion correction -0.012894856 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.37752 -11.40851 0.96901
y -1.72784 1.77287 0.04503
z 15.04046 -13.23524 1.80523
μ [Debye] 5.20904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23868608 Eh
Final Single Point Energy -1924.25158094
CPCM Dielectric -0.01935548 Eh
Nuclear Repulsion 1272.42805598 Eh
Dispersion correction -0.012894856 Eh

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