GENERAL INFO

Title: fenitrothion_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389735
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 1.912815
P2 O5 1.594880
P2 O4 1.586051
P2 O3 1.622513
O3 C10 1.373468
O4 C16 1.439419
O5 C17 1.433261
O6 N8 1.211308
O7 N8 1.209507
N8 C11 1.450736
C9 C12 1.392721
C9 C15 1.499212
C9 C11 1.399475
C10 C12 1.382868
C10 C13 1.385302
C11 C14 1.390373
C12 H18 1.082071
C13 C14 1.378297
C13 H19 1.081095
C14 H20 1.080238
C15 H22 1.089185
C15 H23 1.088926
C15 H21 1.088103
C16 H25 1.088627
C16 H24 1.086297
C16 H26 1.089307
C17 H27 1.086243
C17 H28 1.089623
C17 H29 1.089314

Solvation input

CPCM Dielectric -0.02936015Eh

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 -1520.71050915 Eh
Nuclear Repulsion 1541.09755346 Eh
Electronic Energy -3061.80806261 Eh
One Electron Energy -5152.59510101 Eh
Two Electron Energy 2090.78703840 Eh
Potential Energy -3036.82694786 Eh
Kinetic Energy 1516.11643871 Eh
Virial Ratio 2.00303016
Dispersion correction -0.013111781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.17751 3.05285 -2.12466
y 3.13154 -1.91245 1.21908
z -1.59068 0.24494 -1.34574
μ [Debye] 7.10402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71050915 Eh
Final Single Point Energy -1520.72362094
CPCM Dielectric -0.02936015 Eh
Nuclear Repulsion 1541.09755346 Eh
Dispersion correction -0.013111781 Eh

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