GENERAL INFO

Title: Oxydemeton-methyl_CONF330_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381838
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 1.815052
S1 O6 1.513414
S1 C8 1.814384
S2 P3 2.071789
S2 C9 1.832332
P3 O7 1.481376
P3 O5 1.594226
P3 O4 1.594528
O4 C12 1.433613
O5 C13 1.435344
C8 H14 1.093027
C8 H15 1.090299
C8 C9 1.514212
C9 H17 1.088752
C9 H16 1.090199
C10 C11 1.515605
C10 H18 1.092783
C10 H19 1.091854
C11 H20 1.090378
C11 H22 1.089329
C11 H21 1.089854
C12 H23 1.090396
C12 H25 1.089413
C12 H24 1.086631
C13 H28 1.089251
C13 H26 1.089635
C13 H27 1.086834

Solvation input

CPCM Dielectric -0.03757727Eh

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 -1676.50317245 Eh
Nuclear Repulsion 1324.57665692 Eh
Electronic Energy -3001.07982937 Eh
One Electron Energy -4944.69044920 Eh
Two Electron Energy 1943.61061983 Eh
Potential Energy -3348.40091695 Eh
Kinetic Energy 1671.89774450 Eh
Virial Ratio 2.00275461
Dispersion correction -0.012378008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.31033 8.96774 0.65741
y 1.48784 -1.54116 -0.05332
z -9.30076 7.25750 -2.04326
μ [Debye] 5.45743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50317245 Eh
Final Single Point Energy -1676.51555046
CPCM Dielectric -0.03757727 Eh
Nuclear Repulsion 1324.57665692 Eh
Dispersion correction -0.012378008 Eh

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