GENERAL INFO

Title: fenitrothion_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389728
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 1.911095
P2 O5 1.590688
P2 O3 1.620242
P2 O4 1.593559
O3 C10 1.379680
O4 C16 1.433570
O5 C17 1.434549
O6 N8 1.210616
O7 N8 1.209282
N8 C11 1.450440
C9 C11 1.398254
C9 C15 1.499141
C9 C12 1.392830
C10 C12 1.383372
C10 C13 1.385003
C11 C14 1.389342
C12 H18 1.081980
C13 H19 1.081399
C13 C14 1.378639
C14 H20 1.080668
C15 H21 1.089410
C15 H23 1.088384
C15 H22 1.089970
C16 H25 1.085372
C16 H26 1.088863
C16 H24 1.088533
C17 H28 1.089516
C17 H29 1.086318
C17 H27 1.089991

Solvation input

CPCM Dielectric -0.02992095Eh

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 -1520.71071261 Eh
Nuclear Repulsion 1543.55628403 Eh
Electronic Energy -3064.26699664 Eh
One Electron Energy -5157.25001869 Eh
Two Electron Energy 2092.98302205 Eh
Potential Energy -3036.83204018 Eh
Kinetic Energy 1516.12132757 Eh
Virial Ratio 2.00302706
Dispersion correction -0.013209736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.26583 1.08484 -1.18099
y 5.35192 -4.38837 0.96354
z 5.79071 -5.31055 0.48017
μ [Debye] 4.06188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71071261 Eh
Final Single Point Energy -1520.72392235
CPCM Dielectric -0.02992095 Eh
Nuclear Repulsion 1543.55628403 Eh
Dispersion correction -0.013209736 Eh

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