GENERAL INFO

Title: fenitrothion_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389733
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 1.916271
P2 O4 1.593415
P2 O5 1.586520
P2 O3 1.624709
O3 C10 1.376910
O4 C16 1.432137
O5 C17 1.434159
O6 N8 1.210763
O7 N8 1.209402
N8 C11 1.450810
C9 C15 1.499218
C9 C11 1.398766
C9 C12 1.392679
C10 C13 1.385313
C10 C12 1.383853
C11 C14 1.389756
C12 H18 1.081899
C13 H19 1.081241
C13 C14 1.379077
C14 H20 1.080387
C15 H23 1.087956
C15 H22 1.088927
C15 H21 1.089529
C16 H25 1.089840
C16 H26 1.089014
C16 H24 1.086838
C17 H29 1.086190
C17 H28 1.089504
C17 H27 1.089554

Solvation input

CPCM Dielectric -0.02688876Eh

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 -1520.70915573 Eh
Nuclear Repulsion 1547.58815528 Eh
Electronic Energy -3068.29731101 Eh
One Electron Energy -5165.48819633 Eh
Two Electron Energy 2097.19088532 Eh
Potential Energy -3036.83221413 Eh
Kinetic Energy 1516.12305840 Eh
Virial Ratio 2.00302488
Dispersion correction -0.013303424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.61053 3.48174 -2.12879
y -2.79468 3.15121 0.35652
z -0.92105 0.33529 -0.58576
μ [Debye] 5.68475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70915573 Eh
Final Single Point Energy -1520.72245915
CPCM Dielectric -0.02688876 Eh
Nuclear Repulsion 1547.58815528 Eh
Dispersion correction -0.013303424 Eh

Report data Creative Commons License
This HTML file Creative Commons License