GENERAL INFO

Title: Oxydemeton-methyl_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381870
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 1.823433
S1 O6 1.513556
S1 C10 1.821596
S2 C9 1.824021
S2 P3 2.087736
P3 O7 1.477586
P3 O5 1.594065
P3 O4 1.588876
O4 C12 1.429241
O5 C13 1.433557
C8 C9 1.515211
C8 H15 1.090946
C8 H14 1.090633
C9 H16 1.089129
C9 H17 1.090921
C10 H18 1.091836
C10 C11 1.512750
C10 H19 1.092107
C11 H20 1.089212
C11 H21 1.088844
C11 H22 1.090264
C12 H24 1.089632
C12 H25 1.087220
C12 H23 1.091641
C13 H27 1.087062
C13 H28 1.090282
C13 H26 1.090098

Solvation input

CPCM Dielectric -0.03623126Eh

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 -1676.50438458 Eh
Nuclear Repulsion 1274.59572787 Eh
Electronic Energy -2951.10011245 Eh
One Electron Energy -4844.26974356 Eh
Two Electron Energy 1893.16963111 Eh
Potential Energy -3348.37004847 Eh
Kinetic Energy 1671.86566389 Eh
Virial Ratio 2.00277458
Dispersion correction -0.011543282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.08433 5.70104 1.61672
y -10.21823 8.74859 -1.46964
z -2.69959 2.05648 -0.64311
μ [Debye] 5.78905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50438458 Eh
Final Single Point Energy -1676.51592786
CPCM Dielectric -0.03623126 Eh
Nuclear Repulsion 1274.59572787 Eh
Dispersion correction -0.011543282 Eh

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