GENERAL INFO

Title: fenitrothion_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389708
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 P2 1.915362
P2 O5 1.591102
P2 O4 1.589063
P2 O3 1.621759
O3 C10 1.376156
O4 C16 1.434431
O5 C17 1.434438
O6 N8 1.210500
O7 N8 1.209426
N8 C11 1.451132
C9 C15 1.499166
C9 C12 1.392322
C9 C11 1.398096
C10 C13 1.385448
C10 C12 1.383546
C11 C14 1.388974
C12 H18 1.082083
C13 H19 1.081034
C13 C14 1.379463
C14 H20 1.080644
C15 H23 1.089691
C15 H21 1.087975
C15 H22 1.088660
C16 H24 1.089688
C16 H25 1.086246
C16 H26 1.089278
C17 H29 1.086186
C17 H27 1.088937
C17 H28 1.089394

Solvation input

CPCM Dielectric -0.02646883Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71112721 Eh
Nuclear Repulsion 1539.68536201 Eh
Electronic Energy -3060.39648922 Eh
One Electron Energy -5150.02614724 Eh
Two Electron Energy 2089.62965802 Eh
Potential Energy -3036.83167766 Eh
Kinetic Energy 1516.12055045 Eh
Virial Ratio 2.00302784
Dispersion correction -0.012756457 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.78637 4.35538 -2.43099
y -3.57046 3.45314 -0.11731
z -0.92116 -0.04902 -0.97018
μ [Debye] 6.65966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71112721 Eh
Final Single Point Energy -1520.72388367
CPCM Dielectric -0.02646883 Eh
Nuclear Repulsion 1539.68536201 Eh
Dispersion correction -0.012756457 Eh

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