GENERAL INFO

Title: Thiometon_CONF229_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390441
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 2.097795
S1 C7 1.829193
S2 C8 1.812576
S2 C9 1.819721
S3 P4 1.921706
P4 O5 1.594293
P4 O6 1.606004
O5 C11 1.431927
O6 C12 1.426721
C7 H14 1.090401
C7 H13 1.088764
C7 C8 1.514481
C8 H16 1.090778
C8 H15 1.091571
C9 H17 1.091537
C9 H18 1.090760
C9 C10 1.516944
C10 H21 1.090479
C10 H19 1.090520
C10 H20 1.090663
C11 H23 1.091823
C11 H24 1.087053
C11 H22 1.089539
C12 H25 1.087454
C12 H26 1.091134
C12 H27 1.091597

Solvation input

CPCM Dielectric -0.01917922Eh

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 -1924.23632935 Eh
Nuclear Repulsion 1237.99338584 Eh
Electronic Energy -3162.22971519 Eh
One Electron Energy -5115.29720747 Eh
Two Electron Energy 1953.06749227 Eh
Potential Energy -3843.85423987 Eh
Kinetic Energy 1919.61791052 Eh
Virial Ratio 2.00240591
Dispersion correction -0.010697172 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.33055 -15.05799 0.27257
y 8.34659 -5.78790 2.55869
z -6.00147 5.37387 -0.62760
μ [Debye] 6.73220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23632935 Eh
Final Single Point Energy -1924.24702652
CPCM Dielectric -0.01917922 Eh
Nuclear Repulsion 1237.99338584 Eh
Dispersion correction -0.010697172 Eh

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