GENERAL INFO

Title: Oxydemeton-methyl_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381813
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 1.821697
S1 O6 1.517703
S1 C10 1.819996
S2 C9 1.823970
S2 P3 2.084094
P3 O7 1.480589
P3 O5 1.592689
P3 O4 1.588233
O4 C12 1.432089
O5 C13 1.435336
C8 C9 1.514880
C8 H15 1.090810
C8 H14 1.090395
C9 H16 1.088851
C9 H17 1.090588
C10 H18 1.091333
C10 C11 1.512862
C10 H19 1.091711
C11 H20 1.088924
C11 H21 1.088280
C11 H22 1.089691
C12 H24 1.089053
C12 H25 1.086475
C12 H23 1.090927
C13 H27 1.086318
C13 H28 1.089782
C13 H26 1.089386

Solvation input

CPCM Dielectric -0.04563871Eh

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 -1676.50145396 Eh
Nuclear Repulsion 1275.37918903 Eh
Electronic Energy -2951.88064298 Eh
One Electron Energy -4845.86233926 Eh
Two Electron Energy 1893.98169628 Eh
Potential Energy -3348.37382070 Eh
Kinetic Energy 1671.87236674 Eh
Virial Ratio 2.00276880
Dispersion correction -0.011571390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.01654 5.72904 1.71250
y -10.34675 8.77847 -1.56828
z -2.65167 1.99730 -0.65437
μ [Debye] 6.13219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50145396 Eh
Final Single Point Energy -1676.51302535
CPCM Dielectric -0.04563871 Eh
Nuclear Repulsion 1275.37918903 Eh
Dispersion correction -0.011571390 Eh

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