GENERAL INFO

Title: Thiometon_CONF221_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390243
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 2.086817
S1 C7 1.835982
S2 C8 1.811694
S2 C9 1.818566
S3 P4 1.923143
P4 O5 1.596909
P4 O6 1.603490
O5 C11 1.434207
O6 C12 1.431428
C7 H13 1.089383
C7 H14 1.089995
C7 C8 1.514627
C8 H15 1.091442
C8 H16 1.090245
C9 H17 1.091332
C9 H18 1.090667
C9 C10 1.516665
C10 H20 1.090131
C10 H21 1.090195
C10 H19 1.090149
C11 H24 1.089016
C11 H23 1.086687
C11 H22 1.090648
C12 H27 1.086624
C12 H25 1.090447
C12 H26 1.090292

Solvation input

CPCM Dielectric -0.02204954Eh

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 -1924.22772226 Eh
Nuclear Repulsion 1232.45851949 Eh
Electronic Energy -3156.68624174 Eh
One Electron Energy -5104.44071628 Eh
Two Electron Energy 1947.75447454 Eh
Potential Energy -3843.84366232 Eh
Kinetic Energy 1919.61594006 Eh
Virial Ratio 2.00240245
Dispersion correction -0.010315989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.52627 -14.51480 0.01147
y 8.98218 -6.20650 2.77568
z -1.59737 1.30559 -0.29178
μ [Debye] 7.09414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22772226 Eh
Final Single Point Energy -1924.23803825
CPCM Dielectric -0.02204954 Eh
Nuclear Repulsion 1232.45851949 Eh
Dispersion correction -0.010315989 Eh

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