GENERAL INFO

Title: fenitrothion_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389795
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 1.909338
P2 O4 1.584749
P2 O5 1.588471
P2 O3 1.633766
O3 C10 1.359822
O4 C16 1.437611
O5 C17 1.432951
O6 N8 1.210804
O7 N8 1.209070
N8 C11 1.450209
C9 C15 1.499714
C9 C12 1.390366
C9 C11 1.402367
C10 C13 1.388551
C10 C12 1.386832
C11 C14 1.389785
C12 H18 1.082848
C13 C14 1.378293
C13 H19 1.080824
C14 H20 1.080235
C15 H23 1.089486
C15 H22 1.088443
C15 H21 1.089195
C16 H25 1.086713
C16 H24 1.089099
C16 H26 1.089972
C17 H27 1.090172
C17 H29 1.089999
C17 H28 1.086691

Solvation input

CPCM Dielectric -0.02494914Eh

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 -1520.71847863 Eh
Nuclear Repulsion 1533.32560465 Eh
Electronic Energy -3054.04408329 Eh
One Electron Energy -5136.89403689 Eh
Two Electron Energy 2082.84995361 Eh
Potential Energy -3036.82921344 Eh
Kinetic Energy 1516.11073481 Eh
Virial Ratio 2.00303919
Dispersion correction -0.012866750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.58053 2.30044 -2.28009
y 6.21380 -5.25722 0.95658
z -10.14315 7.78881 -2.35434
μ [Debye] 8.67821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71847863 Eh
Final Single Point Energy -1520.73134538
CPCM Dielectric -0.02494914 Eh
Nuclear Repulsion 1533.32560465 Eh
Dispersion correction -0.012866750 Eh

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