GENERAL INFO

Title: Fenthion_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383412
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 C14 1.799087
S1 C9 1.761085
S2 P3 1.917427
P3 O6 1.593039
P3 O4 1.615112
P3 O5 1.591738
O4 C8 1.387258
O5 C15 1.433541
O6 C16 1.433926
C7 C10 1.388222
C7 C9 1.405702
C7 C13 1.497668
C8 C10 1.384925
C8 C11 1.380337
C9 C12 1.391512
C10 H17 1.082789
C11 C12 1.387408
C11 H18 1.081993
C12 H19 1.080747
C13 H22 1.092310
C13 H21 1.088555
C13 H20 1.092333
C14 H23 1.088713
C14 H25 1.088858
C14 H24 1.088622
C15 H28 1.086325
C15 H26 1.089806
C15 H27 1.089602
C16 H29 1.089419
C16 H31 1.089610
C16 H30 1.086103

Solvation input

CPCM Dielectric -0.02238306Eh

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 -1753.70151970 Eh
Nuclear Repulsion 1535.44662247 Eh
Electronic Energy -3289.14814216 Eh
One Electron Energy -5466.67251753 Eh
Two Electron Energy 2177.52437537 Eh
Potential Energy -3502.53500831 Eh
Kinetic Energy 1748.83348862 Eh
Virial Ratio 2.00278359
Dispersion correction -0.012965784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.36440 6.57189 0.20748
y 1.66369 -1.25171 0.41198
z 1.47834 -0.42081 1.05753
μ [Debye] 2.93261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.7015197 Eh
Final Single Point Energy -1753.71448548
CPCM Dielectric -0.02238306 Eh
Nuclear Repulsion 1535.44662247 Eh
Dispersion correction -0.012965784 Eh

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