GENERAL INFO

Title: fenitrothion_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389746
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 1.913171
P2 O5 1.588196
P2 O3 1.624293
P2 O4 1.589457
O3 C10 1.364498
O4 C16 1.435071
O5 C17 1.434359
O6 N8 1.211930
O7 N8 1.210123
N8 C11 1.448332
C9 C15 1.499276
C9 C12 1.389739
C9 C11 1.401178
C10 C13 1.388271
C10 C12 1.386094
C11 C14 1.389235
C12 H18 1.082496
C13 C14 1.378737
C13 H19 1.080412
C14 H20 1.080182
C15 H22 1.087867
C15 H23 1.089113
C15 H21 1.089228
C16 H26 1.089817
C16 H25 1.086446
C16 H24 1.089594
C17 H27 1.089794
C17 H28 1.089431
C17 H29 1.086599

Solvation input

CPCM Dielectric -0.02714794Eh

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 -1520.71104067 Eh
Nuclear Repulsion 1528.97325436 Eh
Electronic Energy -3049.68429503 Eh
One Electron Energy -5128.47117264 Eh
Two Electron Energy 2078.78687761 Eh
Potential Energy -3036.83433054 Eh
Kinetic Energy 1516.12328987 Eh
Virial Ratio 2.00302597
Dispersion correction -0.012431900 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.63818 3.86335 -2.77483
y 6.10003 -4.99227 1.10776
z -1.73907 0.98105 -0.75802
μ [Debye] 7.83493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71104067 Eh
Final Single Point Energy -1520.72347257
CPCM Dielectric -0.02714794 Eh
Nuclear Repulsion 1528.97325436 Eh
Dispersion correction -0.012431900 Eh

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