GENERAL INFO

Title: Fenthion_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383429
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 1.762102
S1 C14 1.799093
S2 P3 1.913668
P3 O4 1.611047
P3 O6 1.587872
P3 O5 1.597478
O4 C8 1.377382
O5 C15 1.432924
O6 C16 1.437489
C7 C9 1.405452
C7 C13 1.497280
C7 C10 1.386208
C8 C11 1.382516
C8 C10 1.387526
C9 C12 1.389298
C10 H17 1.083384
C11 H18 1.081216
C11 C12 1.389558
C12 H19 1.080811
C13 H22 1.088571
C13 H21 1.092215
C13 H20 1.092227
C14 H23 1.088657
C14 H24 1.089056
C14 H25 1.088569
C15 H27 1.089377
C15 H26 1.086250
C15 H28 1.089487
C16 H30 1.088685
C16 H31 1.086569
C16 H29 1.089481

Solvation input

CPCM Dielectric -0.02517388Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.70003326 Eh
Nuclear Repulsion 1525.78308435 Eh
Electronic Energy -3279.48311761 Eh
One Electron Energy -5446.92473722 Eh
Two Electron Energy 2167.44161961 Eh
Potential Energy -3502.52348899 Eh
Kinetic Energy 1748.82345573 Eh
Virial Ratio 2.00278849
Dispersion correction -0.013045005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.77365 7.90960 0.13595
y 0.06839 -0.25644 -0.18805
z 8.13416 -6.08659 2.04757
μ [Debye] 5.23782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.70003326 Eh
Final Single Point Energy -1753.71307826
CPCM Dielectric -0.02517388 Eh
Nuclear Repulsion 1525.78308435 Eh
Dispersion correction -0.013045005 Eh

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