GENERAL INFO

Title: fenitrothion_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389732
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 1.912561
P2 O5 1.595011
P2 O3 1.622520
P2 O4 1.586389
O3 C10 1.373498
O4 C16 1.439970
O5 C17 1.433334
O6 N8 1.210911
O7 N8 1.210292
N8 C11 1.450956
C9 C12 1.393025
C9 C15 1.499244
C9 C11 1.399615
C10 C12 1.382921
C10 C13 1.385258
C11 C14 1.390247
C12 H18 1.081952
C13 C14 1.378280
C13 H19 1.080956
C14 H20 1.080096
C15 H21 1.089020
C15 H22 1.088978
C15 H23 1.087761
C16 H26 1.088744
C16 H25 1.086395
C16 H24 1.089319
C17 H28 1.086385
C17 H29 1.089995
C17 H27 1.089750

Solvation input

CPCM Dielectric -0.02945605Eh

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 -1520.71069157 Eh
Nuclear Repulsion 1540.68296785 Eh
Electronic Energy -3061.39365942 Eh
One Electron Energy -5151.79388835 Eh
Two Electron Energy 2090.40022893 Eh
Potential Energy -3036.82413302 Eh
Kinetic Energy 1516.11344144 Eh
Virial Ratio 2.00303226
Dispersion correction -0.013082633 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.41353 3.21960 -2.19393
y 2.86434 -1.65614 1.20820
z -2.04146 0.63520 -1.40626
μ [Debye] 7.30104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71069157 Eh
Final Single Point Energy -1520.72377421
CPCM Dielectric -0.02945605 Eh
Nuclear Repulsion 1540.68296785 Eh
Dispersion correction -0.013082633 Eh

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