GENERAL INFO

Title: fenitrothion_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389770
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 1.912075
P2 O5 1.594725
P2 O3 1.621617
P2 O4 1.585533
O3 C10 1.369725
O4 C16 1.436590
O5 C17 1.431414
O6 N8 1.209497
O7 N8 1.208651
N8 C11 1.451868
C9 C11 1.400355
C9 C12 1.391187
C9 C15 1.499271
C10 C12 1.383555
C10 C13 1.385039
C11 C14 1.389781
C12 H18 1.082542
C13 H19 1.081031
C13 C14 1.379448
C14 H20 1.080496
C15 H21 1.089136
C15 H23 1.089391
C15 H22 1.088470
C16 H25 1.089191
C16 H26 1.089953
C16 H24 1.087011
C17 H29 1.089845
C17 H28 1.087016
C17 H27 1.089950

Solvation input

CPCM Dielectric -0.02511391Eh

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 -1520.71765724 Eh
Nuclear Repulsion 1541.04717725 Eh
Electronic Energy -3061.76483448 Eh
One Electron Energy -5152.41263398 Eh
Two Electron Energy 2090.64779949 Eh
Potential Energy -3036.84875966 Eh
Kinetic Energy 1516.13110242 Eh
Virial Ratio 2.00302517
Dispersion correction -0.013036137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.76822 2.81898 -1.94924
y -5.78339 4.28201 -1.50138
z -12.67076 10.54880 -2.12196
μ [Debye] 8.25845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71765724 Eh
Final Single Point Energy -1520.73069337
CPCM Dielectric -0.02511391 Eh
Nuclear Repulsion 1541.04717725 Eh
Dispersion correction -0.013036137 Eh

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