GENERAL INFO

Title: fenitrothion_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389739
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 1.909278
P2 O3 1.623868
P2 O5 1.584778
P2 O4 1.594355
O3 C10 1.361974
O4 C16 1.434147
O5 C17 1.439951
O6 N8 1.210423
O7 N8 1.212049
N8 C11 1.448078
C9 C15 1.499261
C9 C12 1.389038
C9 C11 1.402694
C10 C13 1.388903
C10 C12 1.387032
C11 C14 1.389653
C12 H18 1.082472
C13 C14 1.378820
C13 H19 1.080102
C14 H20 1.079941
C15 H21 1.088749
C15 H23 1.088093
C15 H22 1.089331
C16 H26 1.086358
C16 H24 1.089648
C16 H25 1.089327
C17 H29 1.088591
C17 H28 1.089112
C17 H27 1.086276

Solvation input

CPCM Dielectric -0.03014490Eh

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 -1520.71077356 Eh
Nuclear Repulsion 1529.60824912 Eh
Electronic Energy -3050.31902268 Eh
One Electron Energy -5129.50993895 Eh
Two Electron Energy 2079.19091627 Eh
Potential Energy -3036.82567882 Eh
Kinetic Energy 1516.11490526 Eh
Virial Ratio 2.00303135
Dispersion correction -0.012763409 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.27295 2.73224 -2.54070
y 7.81905 -6.19901 1.62004
z -6.26661 4.50592 -1.76068
μ [Debye] 8.87073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71077356 Eh
Final Single Point Energy -1520.72353697
CPCM Dielectric -0.0301449 Eh
Nuclear Repulsion 1529.60824912 Eh
Dispersion correction -0.012763409 Eh

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