GENERAL INFO

Title: fenitrothion_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389767
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 1.911783
P2 O4 1.596707
P2 O5 1.586115
P2 O3 1.622824
O3 C10 1.370867
O4 C16 1.432208
O5 C17 1.436504
O6 N8 1.209433
O7 N8 1.208662
N8 C11 1.451743
C9 C15 1.499638
C9 C11 1.399365
C9 C12 1.391484
C10 C13 1.385287
C10 C12 1.383898
C11 C14 1.389311
C12 H18 1.082536
C13 C14 1.379968
C13 H19 1.081109
C14 H20 1.080723
C15 H22 1.089327
C15 H21 1.089615
C15 H23 1.088471
C16 H24 1.090071
C16 H25 1.089829
C16 H26 1.086970
C17 H28 1.089328
C17 H29 1.086997
C17 H27 1.089899

Solvation input

CPCM Dielectric -0.02504212Eh

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 -1520.71778115 Eh
Nuclear Repulsion 1541.12322565 Eh
Electronic Energy -3061.84100680 Eh
One Electron Energy -5152.57592833 Eh
Two Electron Energy 2090.73492153 Eh
Potential Energy -3036.83672331 Eh
Kinetic Energy 1516.11894215 Eh
Virial Ratio 2.00303330
Dispersion correction -0.013058562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.42940 3.40242 -2.02698
y -7.75037 6.82196 -0.92841
z -11.06413 8.76778 -2.29635
μ [Debye] 8.13526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71778115 Eh
Final Single Point Energy -1520.73083971
CPCM Dielectric -0.02504212 Eh
Nuclear Repulsion 1541.12322565 Eh
Dispersion correction -0.013058562 Eh

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