GENERAL INFO

Title: Fenthion_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383454
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 1.762531
S1 C14 1.798683
S2 P3 1.912919
P3 O4 1.610690
P3 O6 1.587655
P3 O5 1.598143
O4 C8 1.373540
O5 C15 1.430738
O6 C16 1.434917
C7 C9 1.405475
C7 C13 1.497632
C7 C10 1.386015
C8 C11 1.382535
C8 C10 1.387857
C9 C12 1.389006
C10 H17 1.083597
C11 H18 1.081368
C11 C12 1.389426
C12 H19 1.080958
C13 H22 1.088972
C13 H21 1.092581
C13 H20 1.092475
C14 H23 1.089145
C14 H24 1.089464
C14 H25 1.089087
C15 H27 1.090335
C15 H26 1.087258
C15 H28 1.090249
C16 H30 1.089291
C16 H31 1.087237
C16 H29 1.090130

Solvation input

CPCM Dielectric -0.02158413Eh

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 -1753.70972040 Eh
Nuclear Repulsion 1525.39194859 Eh
Electronic Energy -3279.10166899 Eh
One Electron Energy -5446.02126259 Eh
Two Electron Energy 2166.91959360 Eh
Potential Energy -3502.53009707 Eh
Kinetic Energy 1748.82037668 Eh
Virial Ratio 2.00279580
Dispersion correction -0.013037949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.91123 8.02408 0.11285
y 0.14661 -0.29819 -0.15159
z 8.16695 -6.20679 1.96016
μ [Debye] 5.00543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.7097204 Eh
Final Single Point Energy -1753.72275834
CPCM Dielectric -0.02158413 Eh
Nuclear Repulsion 1525.39194859 Eh
Dispersion correction -0.013037949 Eh

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