GENERAL INFO

Title: fenitrothion_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389709
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 1.915672
P2 O5 1.589617
P2 O3 1.622761
P2 O4 1.588908
O3 C10 1.376072
O4 C16 1.433978
O5 C17 1.434158
O6 N8 1.210794
O7 N8 1.209578
N8 C11 1.451300
C9 C15 1.499220
C9 C12 1.392447
C9 C11 1.398987
C10 C13 1.385409
C10 C12 1.383708
C11 C14 1.389425
C12 H18 1.081975
C13 H19 1.081079
C13 C14 1.379359
C14 H20 1.080521
C15 H22 1.089575
C15 H23 1.088119
C15 H21 1.089141
C16 H26 1.089830
C16 H24 1.086361
C16 H25 1.089755
C17 H28 1.089524
C17 H27 1.086378
C17 H29 1.089352

Solvation input

CPCM Dielectric -0.02621293Eh

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 -1520.71101174 Eh
Nuclear Repulsion 1539.57868878 Eh
Electronic Energy -3060.28970052 Eh
One Electron Energy -5149.81402297 Eh
Two Electron Energy 2089.52432245 Eh
Potential Energy -3036.82755665 Eh
Kinetic Energy 1516.11654491 Eh
Virial Ratio 2.00303042
Dispersion correction -0.012707610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.84296 4.36554 -2.47742
y -3.56712 3.45416 -0.11296
z -0.91287 -0.04501 -0.95788
μ [Debye] 6.75750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71101174 Eh
Final Single Point Energy -1520.72371935
CPCM Dielectric -0.02621293 Eh
Nuclear Repulsion 1539.57868878 Eh
Dispersion correction -0.012707610 Eh

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