GENERAL INFO

Title: fenitrothion_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389765
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 1.910999
P2 O4 1.595807
P2 O3 1.622617
P2 O5 1.585756
O3 C10 1.369619
O4 C16 1.431583
O5 C17 1.436203
O6 N8 1.209976
O7 N8 1.208677
N8 C11 1.453882
C9 C12 1.392614
C9 C15 1.500089
C9 C11 1.403065
C10 C13 1.384887
C10 C12 1.383059
C11 C14 1.391839
C12 H18 1.082275
C13 C14 1.378137
C13 H19 1.081129
C14 H20 1.079844
C15 H22 1.089303
C15 H21 1.089452
C15 H23 1.088628
C16 H26 1.091072
C16 H24 1.090797
C16 H25 1.088386
C17 H28 1.089295
C17 H29 1.087169
C17 H27 1.090156

Solvation input

CPCM Dielectric -0.02464750Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71743569 Eh
Nuclear Repulsion 1540.49755881 Eh
Electronic Energy -3061.21499450 Eh
One Electron Energy -5151.39410518 Eh
Two Electron Energy 2090.17911068 Eh
Potential Energy -3036.83352483 Eh
Kinetic Energy 1516.11608914 Eh
Virial Ratio 2.00303496
Dispersion correction -0.012926765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.52552 4.17129 -2.35424
y -7.67252 6.83177 -0.84075
z -10.79028 8.46372 -2.32655
μ [Debye] 8.68021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71743569 Eh
Final Single Point Energy -1520.73036246
CPCM Dielectric -0.0246475 Eh
Nuclear Repulsion 1540.49755881 Eh
Dispersion correction -0.012926765 Eh

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