GENERAL INFO

Title: fenitrothion_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389722
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 1.912954
P2 O5 1.593986
P2 O3 1.621592
P2 O4 1.585579
O3 C10 1.373114
O4 C16 1.439202
O5 C17 1.432699
O6 N8 1.210871
O7 N8 1.209254
N8 C11 1.450627
C9 C11 1.400286
C9 C12 1.391333
C9 C15 1.498982
C10 C12 1.383013
C10 C13 1.384878
C11 C14 1.389878
C12 H18 1.082273
C13 H19 1.080733
C13 C14 1.379295
C14 H20 1.080233
C15 H21 1.088889
C15 H23 1.089061
C15 H22 1.088016
C16 H25 1.088581
C16 H26 1.089221
C16 H24 1.086288
C17 H29 1.089414
C17 H28 1.086233
C17 H27 1.089155

Solvation input

CPCM Dielectric -0.02976438Eh

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 -1520.71040965 Eh
Nuclear Repulsion 1541.31582921 Eh
Electronic Energy -3062.02623886 Eh
One Electron Energy -5152.97039683 Eh
Two Electron Energy 2090.94415797 Eh
Potential Energy -3036.84040027 Eh
Kinetic Energy 1516.12999063 Eh
Virial Ratio 2.00302113
Dispersion correction -0.013044485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82005 2.78519 -2.03486
y -5.78443 4.20473 -1.57971
z -12.67683 10.46147 -2.21536
μ [Debye] 8.63611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71040965 Eh
Final Single Point Energy -1520.72345413
CPCM Dielectric -0.02976438 Eh
Nuclear Repulsion 1541.31582921 Eh
Dispersion correction -0.013044485 Eh

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