GENERAL INFO

Title: Thiometon_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390186
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 2.089568
S1 C7 1.833220
S2 C9 1.819138
S2 C8 1.811409
S3 P4 1.921722
P4 O6 1.597394
P4 O5 1.603870
O5 C11 1.430663
O6 C12 1.432898
C7 H14 1.088767
C7 C8 1.515102
C7 H13 1.089494
C8 H16 1.090790
C8 H15 1.090619
C9 H17 1.090618
C9 C10 1.516694
C9 H18 1.090276
C10 H20 1.090138
C10 H21 1.090311
C10 H19 1.090050
C11 H23 1.090844
C11 H22 1.086549
C11 H24 1.089779
C12 H25 1.088910
C12 H26 1.086860
C12 H27 1.090933

Solvation input

CPCM Dielectric -0.01859798Eh

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 -1924.22766758 Eh
Nuclear Repulsion 1252.94500327 Eh
Electronic Energy -3177.17267084 Eh
One Electron Energy -5145.34036463 Eh
Two Electron Energy 1968.16769378 Eh
Potential Energy -3843.85333581 Eh
Kinetic Energy 1919.62566824 Eh
Virial Ratio 2.00239734
Dispersion correction -0.011083199 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.42665 -9.52058 -1.09394
y -1.11507 2.18225 1.06718
z -0.44690 0.31908 -0.12781
μ [Debye] 3.89809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22766758 Eh
Final Single Point Energy -1924.23875078
CPCM Dielectric -0.01859798 Eh
Nuclear Repulsion 1252.94500327 Eh
Dispersion correction -0.011083199 Eh

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