GENERAL INFO

Title: fenitrothion_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389781
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 1.916702
P2 O4 1.593706
P2 O5 1.586344
P2 O3 1.623333
O3 C10 1.372298
O4 C16 1.430736
O5 C17 1.432266
O6 N8 1.209727
O7 N8 1.208959
N8 C11 1.452421
C9 C15 1.499410
C9 C11 1.398701
C9 C12 1.392700
C10 C13 1.385766
C10 C12 1.384336
C11 C14 1.389466
C12 H18 1.082098
C13 H19 1.081580
C13 C14 1.379362
C14 H20 1.080703
C15 H23 1.088479
C15 H22 1.089402
C15 H21 1.089834
C16 H25 1.090280
C16 H26 1.089838
C16 H24 1.087776
C17 H29 1.086876
C17 H28 1.090216
C17 H27 1.090055

Solvation input

CPCM Dielectric -0.02280192Eh

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 -1520.71653006 Eh
Nuclear Repulsion 1546.93020986 Eh
Electronic Energy -3067.64673992 Eh
One Electron Energy -5164.15514594 Eh
Two Electron Energy 2096.50840601 Eh
Potential Energy -3036.83758666 Eh
Kinetic Energy 1516.12105659 Eh
Virial Ratio 2.00303107
Dispersion correction -0.013271946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.62909 3.56680 -2.06229
y -2.86028 3.19790 0.33762
z -0.92156 0.35810 -0.56346
μ [Debye] 5.50139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71653006 Eh
Final Single Point Energy -1520.72980201
CPCM Dielectric -0.02280192 Eh
Nuclear Repulsion 1546.93020986 Eh
Dispersion correction -0.013271946 Eh

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