GENERAL INFO

Title: Fenthion_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383408
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 1.773900
S1 C14 1.811882
S2 P3 1.913887
P3 O6 1.592405
P3 O4 1.613238
P3 O5 1.595198
O4 C8 1.386858
O5 C15 1.432584
O6 C16 1.434147
C7 C10 1.392328
C7 C9 1.402236
C7 C13 1.496490
C8 C10 1.383148
C8 C11 1.382962
C9 C12 1.392428
C10 H17 1.083598
C11 C12 1.384991
C11 H18 1.081751
C12 H19 1.081902
C13 H22 1.089473
C13 H20 1.089029
C13 H21 1.091909
C14 H24 1.087917
C14 H23 1.087995
C14 H25 1.089234
C15 H26 1.089882
C15 H28 1.086795
C15 H27 1.089958
C16 H31 1.090410
C16 H29 1.089339
C16 H30 1.086165

Solvation input

CPCM Dielectric -0.02458503Eh

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 -1753.69821940 Eh
Nuclear Repulsion 1542.38170862 Eh
Electronic Energy -3296.07992802 Eh
One Electron Energy -5479.69522294 Eh
Two Electron Energy 2183.61529492 Eh
Potential Energy -3502.53223400 Eh
Kinetic Energy 1748.83401460 Eh
Virial Ratio 2.00278140
Dispersion correction -0.014023913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.59930 9.98092 -0.61838
y 14.45512 -11.94966 2.50545
z 2.51281 -2.32398 0.18883
μ [Debye] 6.57699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.6982194 Eh
Final Single Point Energy -1753.71224331
CPCM Dielectric -0.02458503 Eh
Nuclear Repulsion 1542.38170862 Eh
Dispersion correction -0.014023913 Eh

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