GENERAL INFO

Title: fenitrothion_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389794
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 1.914371
P2 O5 1.590120
P2 O3 1.620305
P2 O4 1.589519
O3 C10 1.370565
O4 C16 1.431856
O5 C17 1.432219
O6 N8 1.209190
O7 N8 1.208426
N8 C11 1.451361
C9 C15 1.498968
C9 C11 1.398352
C9 C12 1.391334
C10 C12 1.383963
C10 C13 1.385462
C11 C14 1.389103
C12 H18 1.082624
C13 H19 1.081012
C13 C14 1.379764
C14 H20 1.081107
C15 H22 1.089203
C15 H21 1.088343
C15 H23 1.089522
C16 H24 1.086643
C16 H26 1.090143
C16 H25 1.089746
C17 H28 1.086850
C17 H27 1.090240
C17 H29 1.090113

Solvation input

CPCM Dielectric -0.02269430Eh

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 -1520.71872601 Eh
Nuclear Repulsion 1537.25481683 Eh
Electronic Energy -3057.97354284 Eh
One Electron Energy -5145.08088705 Eh
Two Electron Energy 2087.10734421 Eh
Potential Energy -3036.85659937 Eh
Kinetic Energy 1516.13787336 Eh
Virial Ratio 2.00302140
Dispersion correction -0.012677114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.82676 4.45592 -2.37083
y 1.10989 -1.55207 -0.44218
z -7.18571 6.01279 -1.17292
μ [Debye] 6.81662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71872601 Eh
Final Single Point Energy -1520.73140312
CPCM Dielectric -0.0226943 Eh
Nuclear Repulsion 1537.25481683 Eh
Dispersion correction -0.012677114 Eh

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