GENERAL INFO

Title: Fenthion_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383451
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C9 1.774966
S1 C14 1.812340
S2 P3 1.915220
P3 O4 1.616582
P3 O6 1.592256
P3 O5 1.592022
O4 C8 1.375878
O5 C15 1.431818
O6 C16 1.432337
C7 C10 1.391871
C7 C9 1.401930
C7 C13 1.497730
C8 C10 1.386206
C8 C11 1.382927
C9 C12 1.390731
C10 H17 1.083382
C11 H18 1.082365
C11 C12 1.385628
C12 H19 1.082338
C13 H21 1.090127
C13 H22 1.089117
C13 H20 1.091308
C14 H23 1.088560
C14 H25 1.089891
C14 H24 1.088661
C15 H27 1.086997
C15 H26 1.090744
C15 H28 1.089956
C16 H29 1.086876
C16 H31 1.090366
C16 H30 1.090157

Solvation input

CPCM Dielectric -0.01891135Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.70855234 Eh
Nuclear Repulsion 1538.02657594 Eh
Electronic Energy -3291.73512829 Eh
One Electron Energy -5471.36465408 Eh
Two Electron Energy 2179.62952579 Eh
Potential Energy -3502.54024447 Eh
Kinetic Energy 1748.83169213 Eh
Virial Ratio 2.00278864
Dispersion correction -0.013669273 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.86957 5.78708 0.91752
y 2.05681 -1.96986 0.08695
z -5.57773 5.30335 -0.27438
μ [Debye] 2.44420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70855234 Eh
Final Single Point Energy -1753.72222161
CPCM Dielectric -0.01891135 Eh
Nuclear Repulsion 1538.02657594 Eh
Dispersion correction -0.013669273 Eh

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