GENERAL INFO

Title: Thiometon_CONF182_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390469
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 2.066346
S1 C7 1.838379
S2 C8 1.817695
S2 C9 1.818061
S3 P4 1.922726
P4 O6 1.606346
P4 O5 1.600446
O5 C11 1.433463
O6 C12 1.426619
C7 H13 1.088247
C7 H14 1.090613
C7 C8 1.516777
C8 H15 1.090583
C8 H16 1.089412
C9 H17 1.091239
C9 H18 1.091759
C9 C10 1.515551
C10 H20 1.089559
C10 H19 1.089443
C10 H21 1.091888
C11 H23 1.086876
C11 H22 1.089295
C11 H24 1.090644
C12 H25 1.086955
C12 H27 1.091069
C12 H26 1.090225

Solvation input

CPCM Dielectric -0.01785951Eh

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 -1924.23876654 Eh
Nuclear Repulsion 1271.98549144 Eh
Electronic Energy -3196.22425798 Eh
One Electron Energy -5182.87333942 Eh
Two Electron Energy 1986.64908144 Eh
Potential Energy -3843.86126100 Eh
Kinetic Energy 1919.62249445 Eh
Virial Ratio 2.00240478
Dispersion correction -0.012776627 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.09419 -9.30172 0.79247
y 3.20100 -2.67571 0.52529
z 15.15482 -13.27391 1.88091
μ [Debye] 5.35696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23876654 Eh
Final Single Point Energy -1924.25154317
CPCM Dielectric -0.01785951 Eh
Nuclear Repulsion 1271.98549144 Eh
Dispersion correction -0.012776627 Eh

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