GENERAL INFO

Title: fenitrothion_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389730
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 1.911693
P2 O3 1.632884
P2 O4 1.589164
P2 O5 1.585853
O3 C10 1.372483
O4 C16 1.434268
O5 C17 1.439218
O6 N8 1.211251
O7 N8 1.209866
N8 C11 1.450826
C9 C15 1.499144
C9 C12 1.391791
C9 C11 1.400568
C10 C13 1.385414
C10 C12 1.383401
C11 C14 1.390266
C12 H18 1.081952
C13 C14 1.379089
C13 H19 1.081619
C14 H20 1.080226
C15 H21 1.088222
C15 H23 1.089166
C15 H22 1.089334
C16 H24 1.089348
C16 H25 1.086233
C16 H26 1.089979
C17 H27 1.086299
C17 H29 1.089452
C17 H28 1.088500

Solvation input

CPCM Dielectric -0.03121794Eh

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 -1520.71152566 Eh
Nuclear Repulsion 1544.89181748 Eh
Electronic Energy -3065.60334314 Eh
One Electron Energy -5160.17516042 Eh
Two Electron Energy 2094.57181728 Eh
Potential Energy -3036.82135989 Eh
Kinetic Energy 1516.10983423 Eh
Virial Ratio 2.00303520
Dispersion correction -0.013392746 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.64583 3.29790 -2.34793
y -2.25447 2.52115 0.26668
z -7.58172 5.21014 -2.37158
μ [Debye] 8.50962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71152566 Eh
Final Single Point Energy -1520.72491841
CPCM Dielectric -0.03121794 Eh
Nuclear Repulsion 1544.89181748 Eh
Dispersion correction -0.013392746 Eh

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