GENERAL INFO

Title: fenitrothion_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389759
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 1.915356
P2 O4 1.588028
P2 O3 1.620980
P2 O5 1.588981
O3 C10 1.371844
O4 C16 1.431848
O5 C17 1.433361
O6 N8 1.210375
O7 N8 1.208668
N8 C11 1.452337
C9 C12 1.392742
C9 C15 1.499777
C9 C11 1.398407
C10 C13 1.385609
C10 C12 1.384073
C11 C14 1.389803
C12 H18 1.081853
C13 H19 1.081459
C13 C14 1.378729
C14 H20 1.080780
C15 H23 1.089688
C15 H21 1.089395
C15 H22 1.088741
C16 H25 1.090096
C16 H26 1.086879
C16 H24 1.089983
C17 H27 1.086798
C17 H28 1.090021
C17 H29 1.090300

Solvation input

CPCM Dielectric -0.02174842Eh

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 -1520.71769022 Eh
Nuclear Repulsion 1538.12747777 Eh
Electronic Energy -3058.84516799 Eh
One Electron Energy -5146.88129460 Eh
Two Electron Energy 2088.03612661 Eh
Potential Energy -3036.84654285 Eh
Kinetic Energy 1516.12885263 Eh
Virial Ratio 2.00302668
Dispersion correction -0.012550004 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.23474 4.78376 -2.45098
y -2.58548 2.61965 0.03417
z 0.68826 -1.42024 -0.73199
μ [Debye] 6.50237

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71769022 Eh
Final Single Point Energy -1520.73024023
CPCM Dielectric -0.02174842 Eh
Nuclear Repulsion 1538.12747777 Eh
Dispersion correction -0.012550004 Eh

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