GENERAL INFO

Title: fenitrothion_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389734
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 1.912693
P2 O4 1.594250
P2 O5 1.586228
P2 O3 1.622920
O3 C10 1.374554
O4 C16 1.433307
O5 C17 1.439131
O6 N8 1.211124
O7 N8 1.209249
N8 C11 1.451199
C9 C12 1.392779
C9 C15 1.499143
C9 C11 1.400020
C10 C12 1.383051
C10 C13 1.385443
C11 C14 1.390789
C12 H18 1.081994
C13 H19 1.081185
C13 C14 1.378427
C14 H20 1.080246
C15 H21 1.088053
C15 H23 1.089366
C15 H22 1.089054
C16 H24 1.090129
C16 H25 1.087090
C16 H26 1.089671
C17 H27 1.089235
C17 H29 1.086328
C17 H28 1.088781

Solvation input

CPCM Dielectric -0.02882731Eh

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 -1520.71050780 Eh
Nuclear Repulsion 1542.48180516 Eh
Electronic Energy -3063.19231296 Eh
One Electron Energy -5155.40289673 Eh
Two Electron Energy 2092.21058378 Eh
Potential Energy -3036.82434551 Eh
Kinetic Energy 1516.11383771 Eh
Virial Ratio 2.00303188
Dispersion correction -0.013058374 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.34571 3.14505 -2.20066
y 2.21526 -0.65256 1.56270
z -2.72276 1.79440 -0.92836
μ [Debye] 7.25494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.7105078 Eh
Final Single Point Energy -1520.72356617
CPCM Dielectric -0.02882731 Eh
Nuclear Repulsion 1542.48180516 Eh
Dispersion correction -0.013058374 Eh

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