GENERAL INFO

Title: Oxydemeton-methyl_CONF150_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381867
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 C10 1.817212
S1 O6 1.513712
S1 C8 1.816091
S2 P3 2.086781
S2 C9 1.829274
P3 O4 1.587485
P3 O7 1.477854
P3 O5 1.593975
O4 C12 1.429396
O5 C13 1.432000
C8 H14 1.093381
C8 H15 1.088886
C8 C9 1.511980
C9 H17 1.088520
C9 H16 1.090212
C10 H19 1.091959
C10 C11 1.516282
C10 H18 1.091839
C11 H22 1.089548
C11 H21 1.090569
C11 H20 1.090021
C12 H23 1.087075
C12 H24 1.091691
C12 H25 1.089531
C13 H26 1.086802
C13 H28 1.089729
C13 H27 1.091433

Solvation input

CPCM Dielectric -0.03584996Eh

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 -1676.50360946 Eh
Nuclear Repulsion 1305.04485139 Eh
Electronic Energy -2981.54846084 Eh
One Electron Energy -4905.32064437 Eh
Two Electron Energy 1923.77218353 Eh
Potential Energy -3348.38879241 Eh
Kinetic Energy 1671.88518295 Eh
Virial Ratio 2.00276241
Dispersion correction -0.011948434 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.56359 8.93234 0.36875
y 2.74977 -1.94609 0.80368
z -6.10642 5.09081 -1.01561
μ [Debye] 3.42279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50360946 Eh
Final Single Point Energy -1676.51555789
CPCM Dielectric -0.03584996 Eh
Nuclear Repulsion 1305.04485139 Eh
Dispersion correction -0.011948434 Eh

Report data Creative Commons License
This HTML file Creative Commons License