GENERAL INFO

Title: Disulfoton_CONF639_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384432
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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 1.835005
S1 P4 2.075082
S2 C8 1.810760
S2 C11 1.817535
S3 P4 1.930944
P4 O6 1.600737
P4 O5 1.603876
O5 C9 1.442733
O6 C10 1.444535
C7 C8 1.515671
C7 H16 1.089542
C7 H15 1.090050
C8 H17 1.090086
C8 H18 1.091322
C9 C12 1.507954
C9 H19 1.088555
C9 H20 1.091175
C10 H22 1.091310
C10 C13 1.508407
C10 H21 1.088535
C11 H24 1.091276
C11 C14 1.516662
C11 H23 1.090495
C12 H27 1.090471
C12 H25 1.090214
C12 H26 1.089888
C13 H29 1.090325
C13 H30 1.090294
C13 H28 1.089804
C14 H32 1.090022
C14 H31 1.090147
C14 H33 1.089957

Solvation input

CPCM Dielectric -0.01986080Eh

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 -2002.87204038 Eh
Nuclear Repulsion 1504.30779274 Eh
Electronic Energy -3507.17983312 Eh
One Electron Energy -5752.22701223 Eh
Two Electron Energy 2245.04717910 Eh
Potential Energy -4000.73142576 Eh
Kinetic Energy 1997.85938538 Eh
Virial Ratio 2.00250901
Dispersion correction -0.014274274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.75230 6.02376 0.27146
y -2.51718 1.86911 -0.64806
z -0.83368 -0.08612 -0.91980
μ [Debye] 2.94203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.87204038 Eh
Final Single Point Energy -2002.88631466
CPCM Dielectric -0.0198608 Eh
Nuclear Repulsion 1504.30779274 Eh
Dispersion correction -0.014274274 Eh

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