GENERAL INFO

Title: fenitrothion_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389754
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 1.915156
P2 O5 1.591240
P2 O3 1.621025
P2 O4 1.589178
O3 C10 1.374367
O4 C16 1.433415
O5 C17 1.434808
O6 N8 1.209340
O7 N8 1.211176
N8 C11 1.451158
C9 C15 1.498959
C9 C12 1.392239
C9 C11 1.400663
C10 C13 1.385304
C10 C12 1.382636
C11 C14 1.390423
C12 H18 1.082282
C13 C14 1.378649
C13 H19 1.080947
C14 H20 1.080087
C15 H21 1.088082
C15 H23 1.089214
C15 H22 1.088887
C16 H25 1.089496
C16 H26 1.086418
C16 H24 1.089767
C17 H27 1.086133
C17 H28 1.089544
C17 H29 1.089352

Solvation input

CPCM Dielectric -0.02671647Eh

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 -1520.71138297 Eh
Nuclear Repulsion 1537.86430277 Eh
Electronic Energy -3058.57568575 Eh
One Electron Energy -5146.38951443 Eh
Two Electron Energy 2087.81382868 Eh
Potential Energy -3036.83709570 Eh
Kinetic Energy 1516.12571273 Eh
Virial Ratio 2.00302460
Dispersion correction -0.012679292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.36062 4.70758 -2.65304
y -4.46856 4.11426 -0.35430
z -1.60704 0.59766 -1.00938
μ [Debye] 7.27106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71138297 Eh
Final Single Point Energy -1520.72406227
CPCM Dielectric -0.02671647 Eh
Nuclear Repulsion 1537.86430277 Eh
Dispersion correction -0.012679292 Eh

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