GENERAL INFO

Title: fenitrothion_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389787
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 1.915227
P2 O4 1.590057
P2 O5 1.588317
P2 O3 1.621479
O3 C10 1.371003
O4 C16 1.433176
O5 C17 1.431834
O6 N8 1.209693
O7 N8 1.208558
N8 C11 1.452001
C9 C15 1.499437
C9 C12 1.391408
C9 C11 1.398723
C10 C13 1.385355
C10 C12 1.384316
C11 C14 1.388861
C12 H18 1.082656
C13 H19 1.081018
C13 C14 1.379895
C14 H20 1.080873
C15 H23 1.089296
C15 H21 1.088456
C15 H22 1.089747
C16 H25 1.090289
C16 H26 1.086967
C16 H24 1.090283
C17 H28 1.090284
C17 H29 1.090225
C17 H27 1.087251

Solvation input

CPCM Dielectric -0.02240851Eh

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 -1520.71830222 Eh
Nuclear Repulsion 1535.61448403 Eh
Electronic Energy -3056.33278625 Eh
One Electron Energy -5141.82477125 Eh
Two Electron Energy 2085.49198500 Eh
Potential Energy -3036.84254349 Eh
Kinetic Energy 1516.12424126 Eh
Virial Ratio 2.00303013
Dispersion correction -0.012567915 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.26717 4.80415 -2.46301
y -4.75509 4.50291 -0.25218
z -5.81058 4.58201 -1.22856
μ [Debye] 7.02539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71830222 Eh
Final Single Point Energy -1520.73087014
CPCM Dielectric -0.02240851 Eh
Nuclear Repulsion 1535.61448403 Eh
Dispersion correction -0.012567915 Eh

Report data Creative Commons License
This HTML file Creative Commons License