GENERAL INFO

Title: fenitrothion_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389714
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 1.911715
P2 O4 1.585289
P2 O5 1.590044
P2 O3 1.629852
O3 C10 1.370270
O4 C16 1.439382
O5 C17 1.433915
O6 N8 1.209477
O7 N8 1.211643
N8 C11 1.450949
C9 C12 1.392729
C9 C15 1.499595
C9 C11 1.400902
C10 C12 1.383719
C10 C13 1.385543
C11 C14 1.390999
C12 H18 1.083071
C13 H19 1.080565
C13 C14 1.377897
C14 H20 1.080091
C15 H21 1.089260
C15 H22 1.088074
C15 H23 1.088989
C16 H25 1.086389
C16 H24 1.088595
C16 H26 1.089347
C17 H27 1.090268
C17 H29 1.089430
C17 H28 1.086321

Solvation input

CPCM Dielectric -0.03126824Eh

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 -1520.71124698 Eh
Nuclear Repulsion 1540.33548308 Eh
Electronic Energy -3061.04673007 Eh
One Electron Energy -5150.96108115 Eh
Two Electron Energy 2089.91435108 Eh
Potential Energy -3036.82180269 Eh
Kinetic Energy 1516.11055571 Eh
Virial Ratio 2.00303454
Dispersion correction -0.013255736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.73525 3.40712 -2.32814
y -2.76151 2.90419 0.14268
z -10.98374 8.38981 -2.59394
μ [Debye] 8.86687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71124698 Eh
Final Single Point Energy -1520.72450272
CPCM Dielectric -0.03126824 Eh
Nuclear Repulsion 1540.33548308 Eh
Dispersion correction -0.013255736 Eh

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