GENERAL INFO

Title: Fenthion_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383423
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C9 1.773195
S1 C14 1.811407
S2 P3 1.915274
P3 O5 1.592136
P3 O4 1.616074
P3 O6 1.592100
O4 C8 1.378343
O5 C15 1.432762
O6 C16 1.433942
C7 C9 1.402535
C7 C10 1.391540
C7 C13 1.496677
C8 C11 1.384355
C8 C10 1.384512
C9 C12 1.391682
C10 H17 1.083364
C11 H18 1.081834
C11 C12 1.385838
C12 H19 1.081927
C13 H20 1.089597
C13 H22 1.088772
C13 H21 1.091731
C14 H25 1.089384
C14 H23 1.088009
C14 H24 1.088142
C15 H27 1.089450
C15 H26 1.086430
C15 H28 1.089874
C16 H31 1.089594
C16 H29 1.086389
C16 H30 1.089707

Solvation input

CPCM Dielectric -0.02182649Eh

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 -1753.69808306 Eh
Nuclear Repulsion 1529.82143025 Eh
Electronic Energy -3283.51951331 Eh
One Electron Energy -5455.08087377 Eh
Two Electron Energy 2171.56136046 Eh
Potential Energy -3502.53196662 Eh
Kinetic Energy 1748.83388356 Eh
Virial Ratio 2.00278140
Dispersion correction -0.013418371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.12587 7.83478 0.70891
y -3.14405 2.82908 -0.31497
z 4.87796 -4.05149 0.82647
μ [Debye] 2.88112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69808306 Eh
Final Single Point Energy -1753.71150143
CPCM Dielectric -0.02182649 Eh
Nuclear Repulsion 1529.82143025 Eh
Dispersion correction -0.013418371 Eh

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