GENERAL INFO

Title: Disulfoton_CONF832_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384411
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 P4 2.075248
S1 C7 1.835742
S2 C11 1.818027
S2 C8 1.813413
S3 P4 1.930249
P4 O6 1.601327
P4 O5 1.599406
O5 C9 1.445076
O6 C10 1.442173
C7 H16 1.089805
C7 H15 1.089161
C7 C8 1.514003
C8 H18 1.089843
C8 H17 1.090565
C9 H19 1.091369
C9 C12 1.508831
C9 H20 1.088436
C10 C13 1.506575
C10 H22 1.091870
C10 H21 1.090997
C11 H24 1.090609
C11 H23 1.090545
C11 C14 1.514987
C12 H25 1.089696
C12 H26 1.090246
C12 H27 1.090364
C13 H30 1.090056
C13 H29 1.089842
C13 H28 1.090034
C14 H32 1.089887
C14 H31 1.089015
C14 H33 1.091217

Solvation input

CPCM Dielectric -0.02047376Eh

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 -2002.87291862 Eh
Nuclear Repulsion 1498.94749574 Eh
Electronic Energy -3501.82041436 Eh
One Electron Energy -5741.46498758 Eh
Two Electron Energy 2239.64457322 Eh
Potential Energy -4000.73878635 Eh
Kinetic Energy 1997.86586773 Eh
Virial Ratio 2.00250620
Dispersion correction -0.014184893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.72739 1.82104 0.09364
y 2.17125 -2.32847 -0.15721
z -3.32965 2.09218 -1.23747
μ [Debye] 3.17959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.87291862 Eh
Final Single Point Energy -2002.88710351
CPCM Dielectric -0.02047376 Eh
Nuclear Repulsion 1498.94749574 Eh
Dispersion correction -0.014184893 Eh

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