GENERAL INFO

Title: fenitrothion_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389744
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 1.911385
P2 O3 1.623692
P2 O5 1.584144
P2 O4 1.593390
O3 C10 1.361164
O4 C16 1.433778
O5 C17 1.438679
O6 N8 1.212076
O7 N8 1.210440
N8 C11 1.447799
C9 C15 1.499357
C9 C12 1.388459
C9 C11 1.402299
C10 C13 1.388995
C10 C12 1.387428
C11 C14 1.389072
C12 H18 1.082576
C13 C14 1.379158
C13 H19 1.080590
C14 H20 1.080209
C15 H22 1.088969
C15 H21 1.089123
C15 H23 1.088051
C16 H26 1.089942
C16 H24 1.086994
C16 H25 1.089790
C17 H27 1.089136
C17 H29 1.086360
C17 H28 1.088720

Solvation input

CPCM Dielectric -0.03001911Eh

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 -1520.71053983 Eh
Nuclear Repulsion 1529.33046328 Eh
Electronic Energy -3050.04100311 Eh
One Electron Energy -5128.88137925 Eh
Two Electron Energy 2078.84037614 Eh
Potential Energy -3036.81934832 Eh
Kinetic Energy 1516.10880848 Eh
Virial Ratio 2.00303522
Dispersion correction -0.012766813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.39201 2.08082 -2.31119
y 9.53926 -7.51920 2.02007
z -4.69995 3.37759 -1.32235
μ [Debye] 8.49542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71053983 Eh
Final Single Point Energy -1520.72330665
CPCM Dielectric -0.03001911 Eh
Nuclear Repulsion 1529.33046328 Eh
Dispersion correction -0.012766813 Eh

Report data Creative Commons License
This HTML file Creative Commons License