GENERAL INFO

Title: fenitrothion_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389786
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 1.916881
P2 O4 1.591811
P2 O5 1.586635
P2 O3 1.623284
O3 C10 1.371365
O4 C16 1.429887
O5 C17 1.432078
O6 N8 1.210076
O7 N8 1.208343
N8 C11 1.452458
C9 C12 1.392797
C9 C15 1.499599
C9 C11 1.398806
C10 C12 1.384022
C10 C13 1.385972
C11 C14 1.389793
C12 H18 1.082161
C13 H19 1.081597
C13 C14 1.379181
C14 H20 1.080646
C15 H21 1.088604
C15 H23 1.089876
C15 H22 1.089258
C16 H24 1.089933
C16 H25 1.088995
C16 H26 1.087608
C17 H27 1.090376
C17 H28 1.086989
C17 H29 1.090221

Solvation input

CPCM Dielectric -0.02248870Eh

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 -1520.71635976 Eh
Nuclear Repulsion 1545.57325831 Eh
Electronic Energy -3066.28961807 Eh
One Electron Energy -5161.44722234 Eh
Two Electron Energy 2095.15760427 Eh
Potential Energy -3036.84301875 Eh
Kinetic Energy 1516.12665900 Eh
Virial Ratio 2.00302725
Dispersion correction -0.013196728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.84763 3.74323 -2.10440
y -3.09121 3.41482 0.32360
z -1.51501 0.88122 -0.63379
μ [Debye] 5.64651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71635976 Eh
Final Single Point Energy -1520.72955649
CPCM Dielectric -0.0224887 Eh
Nuclear Repulsion 1545.57325831 Eh
Dispersion correction -0.013196728 Eh

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