GENERAL INFO

Title: fenitrothion_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389789
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 1.909355
P2 O4 1.594522
P2 O3 1.623069
P2 O5 1.585118
O3 C10 1.358673
O4 C16 1.431647
O5 C17 1.437281
O6 N8 1.210412
O7 N8 1.209406
N8 C11 1.449544
C9 C15 1.499645
C9 C12 1.388767
C9 C11 1.402095
C10 C13 1.388650
C10 C12 1.387159
C11 C14 1.388965
C12 H18 1.082775
C13 C14 1.379470
C13 H19 1.080488
C14 H20 1.080311
C15 H22 1.089317
C15 H21 1.088570
C15 H23 1.089219
C16 H26 1.090195
C16 H24 1.087249
C16 H25 1.090235
C17 H27 1.089724
C17 H29 1.087099
C17 H28 1.089119

Solvation input

CPCM Dielectric -0.02532134Eh

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 -1520.71779978 Eh
Nuclear Repulsion 1529.00532672 Eh
Electronic Energy -3049.72312650 Eh
One Electron Energy -5128.26577042 Eh
Two Electron Energy 2078.54264392 Eh
Potential Energy -3036.83748081 Eh
Kinetic Energy 1516.11968103 Eh
Virial Ratio 2.00303282
Dispersion correction -0.012743605 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.04264 2.67190 -2.37074
y 9.73367 -7.71151 2.02216
z -3.86846 2.69247 -1.17599
μ [Debye] 8.46555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71779978 Eh
Final Single Point Energy -1520.73054339
CPCM Dielectric -0.02532134 Eh
Nuclear Repulsion 1529.00532672 Eh
Dispersion correction -0.012743605 Eh

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