GENERAL INFO

Title: fenitrothion_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389801
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 1.914938
P2 O5 1.590772
P2 O3 1.621014
P2 O4 1.588932
O3 C10 1.370347
O4 C16 1.431700
O5 C17 1.433216
O6 N8 1.208704
O7 N8 1.209908
N8 C11 1.452213
C9 C15 1.499312
C9 C12 1.391982
C9 C11 1.399559
C10 C13 1.385690
C10 C12 1.383306
C11 C14 1.389591
C12 H18 1.082551
C13 C14 1.379358
C13 H19 1.081342
C14 H20 1.080669
C15 H21 1.088578
C15 H23 1.089525
C15 H22 1.089333
C16 H25 1.090431
C16 H26 1.087066
C16 H24 1.090242
C17 H27 1.086912
C17 H28 1.090024
C17 H29 1.090206

Solvation input

CPCM Dielectric -0.02305288Eh

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 -1520.71916295 Eh
Nuclear Repulsion 1537.39194541 Eh
Electronic Energy -3058.11110836 Eh
One Electron Energy -5145.40376255 Eh
Two Electron Energy 2087.29265420 Eh
Potential Energy -3036.84329307 Eh
Kinetic Energy 1516.12413012 Eh
Virial Ratio 2.00303078
Dispersion correction -0.012721654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.29469 4.75697 -2.53772
y -4.48387 4.17753 -0.30634
z -1.58801 0.64058 -0.94743
μ [Debye] 6.92913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71916295 Eh
Final Single Point Energy -1520.7318846
CPCM Dielectric -0.02305288 Eh
Nuclear Repulsion 1537.39194541 Eh
Dispersion correction -0.012721654 Eh

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