GENERAL INFO

Title: Oxydemeton-methyl_CONF123_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381868
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C8 1.820133
S1 O6 1.513293
S1 C10 1.813089
S2 C9 1.824065
S2 P3 2.088132
P3 O7 1.477630
P3 O5 1.592664
P3 O4 1.588973
O4 C12 1.430079
O5 C13 1.432101
C8 C9 1.514340
C8 H15 1.091058
C8 H14 1.091721
C9 H16 1.089280
C9 H17 1.090793
C10 H19 1.092108
C10 C11 1.515736
C10 H18 1.091976
C11 H21 1.090595
C11 H22 1.089686
C11 H20 1.089675
C12 H23 1.089633
C12 H24 1.087298
C12 H25 1.091659
C13 H27 1.087305
C13 H28 1.090571
C13 H26 1.089927

Solvation input

CPCM Dielectric -0.03616692Eh

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 -1676.50561153 Eh
Nuclear Repulsion 1266.49523617 Eh
Electronic Energy -2943.00084769 Eh
One Electron Energy -4828.09907856 Eh
Two Electron Energy 1885.09823087 Eh
Potential Energy -3348.37827882 Eh
Kinetic Energy 1671.87266729 Eh
Virial Ratio 2.00277111
Dispersion correction -0.011069583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.02810 7.92918 1.90108
y -8.10535 6.74666 -1.35869
z -2.73540 2.43634 -0.29906
μ [Debye] 5.98785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50561153 Eh
Final Single Point Energy -1676.51668111
CPCM Dielectric -0.03616692 Eh
Nuclear Repulsion 1266.49523617 Eh
Dispersion correction -0.011069583 Eh

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