GENERAL INFO

Title: fenitrothion_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389737
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 1.913513
P2 O5 1.588454
P2 O3 1.622327
P2 O4 1.589926
O3 C10 1.363855
O4 C16 1.435544
O5 C17 1.435086
O6 N8 1.212189
O7 N8 1.210266
N8 C11 1.448678
C9 C15 1.499439
C9 C12 1.389651
C9 C11 1.401803
C10 C13 1.388041
C10 C12 1.385981
C11 C14 1.389639
C12 H18 1.082298
C13 C14 1.379078
C13 H19 1.080482
C14 H20 1.079955
C15 H22 1.088876
C15 H21 1.087869
C15 H23 1.088824
C16 H26 1.089399
C16 H24 1.085660
C16 H25 1.089205
C17 H27 1.089148
C17 H28 1.088788
C17 H29 1.086173

Solvation input

CPCM Dielectric -0.02721079Eh

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 -1520.71113073 Eh
Nuclear Repulsion 1527.37311252 Eh
Electronic Energy -3048.08424325 Eh
One Electron Energy -5125.26214834 Eh
Two Electron Energy 2077.17790510 Eh
Potential Energy -3036.83412080 Eh
Kinetic Energy 1516.12299007 Eh
Virial Ratio 2.00302623
Dispersion correction -0.012394928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.84073 4.02952 -2.81122
y 5.66018 -4.70426 0.95592
z -2.33826 1.46674 -0.87152
μ [Debye] 7.86573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71113073 Eh
Final Single Point Energy -1520.72352566
CPCM Dielectric -0.02721079 Eh
Nuclear Repulsion 1527.37311252 Eh
Dispersion correction -0.012394928 Eh

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