GENERAL INFO

Title: fenitrothion_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389785
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 1.913358
P2 O5 1.589345
P2 O3 1.622677
P2 O4 1.590627
O3 C10 1.362198
O4 C16 1.433851
O5 C17 1.433106
O6 N8 1.209929
O7 N8 1.209109
N8 C11 1.449882
C9 C15 1.499502
C9 C12 1.389808
C9 C11 1.399559
C10 C13 1.387983
C10 C12 1.386804
C11 C14 1.388271
C12 H18 1.082859
C13 C14 1.379670
C13 H19 1.080893
C14 H20 1.080834
C15 H22 1.089210
C15 H21 1.088379
C15 H23 1.089800
C16 H25 1.090212
C16 H24 1.086805
C16 H26 1.089689
C17 H27 1.090249
C17 H28 1.089506
C17 H29 1.086916

Solvation input

CPCM Dielectric -0.02366669Eh

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 -1520.71868164 Eh
Nuclear Repulsion 1528.36003903 Eh
Electronic Energy -3049.07872067 Eh
One Electron Energy -5127.20628579 Eh
Two Electron Energy 2078.12756512 Eh
Potential Energy -3036.83734631 Eh
Kinetic Energy 1516.11866467 Eh
Virial Ratio 2.00303407
Dispersion correction -0.012534000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.67359 4.07081 -2.60277
y 5.60380 -4.73286 0.87094
z -1.98867 1.18028 -0.80839
μ [Debye] 7.27259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71868164 Eh
Final Single Point Energy -1520.73121564
CPCM Dielectric -0.02366669 Eh
Nuclear Repulsion 1528.36003903 Eh
Dispersion correction -0.012534000 Eh

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