GENERAL INFO

Title: Thiometon_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390203
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 1.826780
S1 P4 2.092072
S2 C9 1.823257
S2 C8 1.813687
S3 P4 1.923176
P4 O5 1.597841
P4 O6 1.602207
O5 C11 1.433231
O6 C12 1.430628
C7 C8 1.515244
C7 H13 1.091236
C7 H14 1.089193
C8 H16 1.090799
C8 H15 1.090612
C9 H17 1.090932
C9 H18 1.091067
C9 C10 1.516553
C10 H21 1.091692
C10 H20 1.089640
C10 H19 1.089171
C11 H22 1.086670
C11 H23 1.089101
C11 H24 1.091138
C12 H26 1.090898
C12 H25 1.087285
C12 H27 1.090772

Solvation input

CPCM Dielectric -0.01851279Eh

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 -1924.22754828 Eh
Nuclear Repulsion 1271.09150495 Eh
Electronic Energy -3195.31905324 Eh
One Electron Energy -5181.58875459 Eh
Two Electron Energy 1986.26970136 Eh
Potential Energy -3843.84618521 Eh
Kinetic Energy 1919.61863693 Eh
Virial Ratio 2.00240095
Dispersion correction -0.012125079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.84150 -6.96467 -1.12317
y -0.75854 1.78742 1.02887
z -2.15551 1.84579 -0.30972
μ [Debye] 3.95086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22754828 Eh
Final Single Point Energy -1924.23967336
CPCM Dielectric -0.01851279 Eh
Nuclear Repulsion 1271.09150495 Eh
Dispersion correction -0.012125079 Eh

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