GENERAL INFO

Title: Thiometon_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390164
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 2.081322
S1 C7 1.830548
S2 C8 1.816267
S2 C9 1.816657
S3 P4 1.926376
P4 O5 1.599125
P4 O6 1.607369
O5 C11 1.435784
O6 C12 1.428764
C7 H14 1.090223
C7 H13 1.087890
C7 C8 1.516125
C8 H16 1.091076
C8 H15 1.090604
C9 C10 1.515348
C9 H18 1.091523
C9 H17 1.091296
C10 H19 1.089648
C10 H21 1.091727
C10 H20 1.089211
C11 H23 1.086498
C11 H24 1.090256
C11 H22 1.089393
C12 H26 1.090568
C12 H25 1.086942
C12 H27 1.091605

Solvation input

CPCM Dielectric -0.01738772Eh

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 -1924.22659028 Eh
Nuclear Repulsion 1265.52639800 Eh
Electronic Energy -3189.75298828 Eh
One Electron Energy -5170.47679498 Eh
Two Electron Energy 1980.72380670 Eh
Potential Energy -3843.86271920 Eh
Kinetic Energy 1919.63612892 Eh
Virial Ratio 2.00239132
Dispersion correction -0.012056463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.77886 -7.52266 -0.74380
y -7.47140 7.01080 -0.46060
z -1.56275 1.19316 -0.36959
μ [Debye] 2.41403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22659028 Eh
Final Single Point Energy -1924.23864674
CPCM Dielectric -0.01738772 Eh
Nuclear Repulsion 1265.526398 Eh
Dispersion correction -0.012056463 Eh

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