GENERAL INFO

Title: Fenthion_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383445
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 1.762515
S1 C14 1.799833
S2 P3 1.916925
P3 O5 1.593291
P3 O6 1.590643
P3 O4 1.616155
O4 C8 1.381154
O5 C15 1.427975
O6 C16 1.430362
C7 C9 1.405243
C7 C13 1.497876
C7 C10 1.388682
C8 C11 1.380450
C8 C10 1.386232
C9 C12 1.391474
C10 H17 1.083745
C11 H18 1.082383
C11 C12 1.387092
C12 H19 1.080941
C13 H20 1.089050
C13 H21 1.092612
C13 H22 1.092635
C14 H23 1.089429
C14 H24 1.089058
C14 H25 1.088991
C15 H28 1.089898
C15 H27 1.088287
C15 H26 1.089002
C16 H30 1.086865
C16 H29 1.090423
C16 H31 1.091020

Solvation input

CPCM Dielectric -0.02172496Eh

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 -1753.70932641 Eh
Nuclear Repulsion 1539.34885790 Eh
Electronic Energy -3293.05818430 Eh
One Electron Energy -5474.13537180 Eh
Two Electron Energy 2181.07718750 Eh
Potential Energy -3502.53918683 Eh
Kinetic Energy 1748.82986043 Eh
Virial Ratio 2.00279013
Dispersion correction -0.013439813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.05806 6.28243 0.22438
y -0.93206 1.09534 0.16328
z 5.38015 -4.74662 0.63353
μ [Debye] 1.75800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70932641 Eh
Final Single Point Energy -1753.72276622
CPCM Dielectric -0.02172496 Eh
Nuclear Repulsion 1539.3488579 Eh
Dispersion correction -0.013439813 Eh

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