GENERAL INFO

Title: Oxydemeton-methyl_CONF381_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381827
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 O6 1.514027
S1 C10 1.817325
S1 C8 1.815449
S2 P3 2.071258
S2 C9 1.830502
P3 O5 1.597628
P3 O4 1.591932
P3 O7 1.481767
O4 C12 1.436582
O5 C13 1.432165
C8 H14 1.093376
C8 C9 1.512022
C8 H15 1.088408
C9 H17 1.089133
C9 H16 1.090425
C10 H19 1.091837
C10 C11 1.516611
C10 H18 1.091998
C11 H22 1.090502
C11 H21 1.089949
C11 H20 1.089221
C12 H25 1.087031
C12 H24 1.089701
C12 H23 1.090536
C13 H28 1.091808
C13 H27 1.087012
C13 H26 1.089637

Solvation input

CPCM Dielectric -0.03487349Eh

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 -1676.50335576 Eh
Nuclear Repulsion 1298.57621075 Eh
Electronic Energy -2975.07956651 Eh
One Electron Energy -4892.68949784 Eh
Two Electron Energy 1917.60993133 Eh
Potential Energy -3348.38968875 Eh
Kinetic Energy 1671.88633299 Eh
Virial Ratio 2.00276156
Dispersion correction -0.011625479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.85982 7.58500 0.72518
y -1.68961 1.51813 -0.17147
z -11.57982 9.48564 -2.09418
μ [Debye] 5.64992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50335576 Eh
Final Single Point Energy -1676.51498124
CPCM Dielectric -0.03487349 Eh
Nuclear Repulsion 1298.57621075 Eh
Dispersion correction -0.011625479 Eh

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