GENERAL INFO

Title: fenitrothion_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389783
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 1.911876
P2 O5 1.594422
P2 O4 1.586917
P2 O3 1.621149
O3 C10 1.369728
O4 C16 1.437174
O5 C17 1.431291
O6 N8 1.209546
O7 N8 1.208911
N8 C11 1.451892
C9 C12 1.392796
C9 C15 1.499489
C9 C11 1.399190
C10 C12 1.383489
C10 C13 1.385817
C11 C14 1.390020
C12 H18 1.082409
C13 C14 1.378475
C13 H19 1.081490
C14 H20 1.080713
C15 H22 1.089728
C15 H23 1.089407
C15 H21 1.088589
C16 H25 1.089503
C16 H24 1.087261
C16 H26 1.090237
C17 H27 1.087535
C17 H28 1.090416
C17 H29 1.090617

Solvation input

CPCM Dielectric -0.02482582Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71789687 Eh
Nuclear Repulsion 1540.31895600 Eh
Electronic Energy -3061.03685287 Eh
One Electron Energy -5151.01162399 Eh
Two Electron Energy 2089.97477112 Eh
Potential Energy -3036.83343602 Eh
Kinetic Energy 1516.11553915 Eh
Virial Ratio 2.00303562
Dispersion correction -0.013103178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.14827 3.12080 -2.02747
y 3.11821 -1.93975 1.17846
z -1.60979 0.33046 -1.27933
μ [Debye] 6.79002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71789687 Eh
Final Single Point Energy -1520.73100004
CPCM Dielectric -0.02482582 Eh
Nuclear Repulsion 1540.318956 Eh
Dispersion correction -0.013103178 Eh

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