GENERAL INFO

Title: fenitrothion_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389745
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 1.910526
P2 O3 1.624660
P2 O4 1.584285
P2 O5 1.593727
O3 C10 1.361817
O4 C16 1.438809
O5 C17 1.433428
O6 N8 1.212128
O7 N8 1.210146
N8 C11 1.447564
C9 C12 1.389046
C9 C15 1.499378
C9 C11 1.402185
C10 C12 1.387399
C10 C13 1.389192
C11 C14 1.388963
C12 H18 1.082625
C13 C14 1.378630
C13 H19 1.080392
C14 H20 1.080055
C15 H23 1.088962
C15 H22 1.088280
C15 H21 1.089156
C16 H25 1.089163
C16 H26 1.086266
C16 H24 1.088480
C17 H29 1.089264
C17 H28 1.086201
C17 H27 1.089292

Solvation input

CPCM Dielectric -0.03003825Eh

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 -1520.71044363 Eh
Nuclear Repulsion 1530.48465429 Eh
Electronic Energy -3051.19509792 Eh
One Electron Energy -5131.17141732 Eh
Two Electron Energy 2079.97631940 Eh
Potential Energy -3036.82543948 Eh
Kinetic Energy 1516.11499585 Eh
Virial Ratio 2.00303107
Dispersion correction -0.012781895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.07598 1.81991 -2.25607
y -2.24728 1.96490 -0.28239
z -10.45061 8.07037 -2.38024
μ [Debye] 8.36678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71044363 Eh
Final Single Point Energy -1520.72322553
CPCM Dielectric -0.03003825 Eh
Nuclear Repulsion 1530.48465429 Eh
Dispersion correction -0.012781895 Eh

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