GENERAL INFO

Title: Oxydemeton-methyl_CONF435_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381822
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 1.824908
S1 C10 1.823150
S1 O6 1.513811
S2 P3 2.067967
S2 C9 1.831157
P3 O7 1.478778
P3 O5 1.590211
P3 O4 1.599288
O4 C12 1.431270
O5 C13 1.437197
C8 H15 1.090237
C8 H14 1.090766
C8 C9 1.515707
C9 H16 1.090008
C9 H17 1.089780
C10 H19 1.092116
C10 H18 1.091874
C10 C11 1.513389
C11 H21 1.090307
C11 H20 1.088752
C11 H22 1.089243
C12 H24 1.087027
C12 H25 1.089747
C12 H23 1.091844
C13 H26 1.090227
C13 H28 1.087006
C13 H27 1.089366

Solvation input

CPCM Dielectric -0.03793509Eh

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 -1676.50407947 Eh
Nuclear Repulsion 1267.37658347 Eh
Electronic Energy -2943.88066294 Eh
One Electron Energy -4829.62588286 Eh
Two Electron Energy 1885.74521992 Eh
Potential Energy -3348.36209210 Eh
Kinetic Energy 1671.85801263 Eh
Virial Ratio 2.00277898
Dispersion correction -0.011586280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.59332 10.12401 -0.46931
y 5.67130 -3.55179 2.11952
z -0.36108 -0.08181 -0.44288
μ [Debye] 5.63153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50407947 Eh
Final Single Point Energy -1676.51566575
CPCM Dielectric -0.03793509 Eh
Nuclear Repulsion 1267.37658347 Eh
Dispersion correction -0.011586280 Eh

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