GENERAL INFO

Title: Oxydemeton-methyl_CONF350_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381835
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 1.824613
S1 O6 1.513027
S1 C10 1.815594
S2 C9 1.825462
S2 P3 2.075149
P3 O5 1.596021
P3 O7 1.480810
P3 O4 1.593742
O4 C12 1.436248
O5 C13 1.432323
C8 C9 1.514845
C8 H15 1.090564
C8 H14 1.091944
C9 H16 1.089263
C9 H17 1.090844
C10 H18 1.092171
C10 H19 1.092132
C10 C11 1.516413
C11 H21 1.090816
C11 H22 1.089364
C11 H20 1.089928
C12 H25 1.087070
C12 H23 1.090252
C12 H24 1.089977
C13 H26 1.087283
C13 H27 1.091046
C13 H28 1.090114

Solvation input

CPCM Dielectric -0.03542383Eh

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 -1676.50428395 Eh
Nuclear Repulsion 1271.85082259 Eh
Electronic Energy -2948.35510654 Eh
One Electron Energy -4838.84883419 Eh
Two Electron Energy 1890.49372765 Eh
Potential Energy -3348.36834674 Eh
Kinetic Energy 1671.86406279 Eh
Virial Ratio 2.00277548
Dispersion correction -0.011357047 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.96032 4.48631 1.52598
y -6.93261 5.72218 -1.21043
z -9.28413 7.73351 -1.55061
μ [Debye] 6.32809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50428395 Eh
Final Single Point Energy -1676.515641
CPCM Dielectric -0.03542383 Eh
Nuclear Repulsion 1271.85082259 Eh
Dispersion correction -0.011357047 Eh

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