GENERAL INFO

Title: Fenthion_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383421
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 1.761806
S1 C14 1.800344
S2 P3 1.917185
P3 O5 1.593685
P3 O4 1.615802
P3 O6 1.591009
O4 C8 1.386164
O5 C15 1.430312
O6 C16 1.432922
C7 C9 1.405226
C7 C13 1.497711
C7 C10 1.388625
C8 C11 1.380130
C8 C10 1.385887
C9 C12 1.391769
C10 H17 1.083661
C11 H18 1.082081
C11 C12 1.387287
C12 H19 1.080786
C13 H20 1.088431
C13 H21 1.092346
C13 H22 1.092327
C14 H23 1.088927
C14 H24 1.088587
C14 H25 1.088535
C15 H28 1.089565
C15 H27 1.087534
C15 H26 1.088671
C16 H30 1.086334
C16 H29 1.089731
C16 H31 1.090438

Solvation input

CPCM Dielectric -0.02534532Eh

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 -1753.69984513 Eh
Nuclear Repulsion 1540.15753747 Eh
Electronic Energy -3293.85738260 Eh
One Electron Energy -5475.84800781 Eh
Two Electron Energy 2181.99062520 Eh
Potential Energy -3502.53071965 Eh
Kinetic Energy 1748.83087452 Eh
Virial Ratio 2.00278413
Dispersion correction -0.013488306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.21348 6.37295 0.15948
y -0.92983 1.08700 0.15716
z 5.50347 -4.80602 0.69745
μ [Debye] 1.86190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69984513 Eh
Final Single Point Energy -1753.71333343
CPCM Dielectric -0.02534532 Eh
Nuclear Repulsion 1540.15753747 Eh
Dispersion correction -0.013488306 Eh

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