GENERAL INFO

Title: Thiometon_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390163
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 1.828607
S1 P4 2.091267
S2 C9 1.818267
S2 C8 1.811820
S3 P4 1.922596
P4 O5 1.597547
P4 O6 1.604238
O5 C11 1.434305
O6 C12 1.431606
C7 C8 1.515223
C7 H13 1.089228
C7 H14 1.088216
C8 H16 1.090919
C8 H15 1.092264
C9 C10 1.515588
C9 H17 1.090704
C9 H18 1.090184
C10 H19 1.089948
C10 H20 1.089916
C10 H21 1.089692
C11 H22 1.086603
C11 H23 1.088785
C11 H24 1.090431
C12 H27 1.090102
C12 H26 1.086105
C12 H25 1.089728

Solvation input

CPCM Dielectric -0.01865853Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22898973 Eh
Nuclear Repulsion 1260.26947200 Eh
Electronic Energy -3184.49846173 Eh
One Electron Energy -5159.98363300 Eh
Two Electron Energy 1975.48517127 Eh
Potential Energy -3843.85560020 Eh
Kinetic Energy 1919.62661047 Eh
Virial Ratio 2.00239754
Dispersion correction -0.011370595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.13940 -9.25188 -1.11248
y -0.74513 1.85432 1.10919
z -0.09371 -0.09326 -0.18698
μ [Debye] 4.02125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22898973 Eh
Final Single Point Energy -1924.24036032
CPCM Dielectric -0.01865853 Eh
Nuclear Repulsion 1260.269472 Eh
Dispersion correction -0.011370595 Eh

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