GENERAL INFO

Title: Oxydemeton-methyl_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381844
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 1.816942
S1 C8 1.815490
S1 O6 1.514348
S2 P3 2.072691
S2 C9 1.830960
P3 O7 1.481376
P3 O4 1.595862
P3 O5 1.594379
O4 C12 1.433318
O5 C13 1.436760
C8 C9 1.513218
C8 H14 1.093457
C8 H15 1.089924
C9 H17 1.088704
C9 H16 1.090458
C10 H19 1.091914
C10 C11 1.516918
C10 H18 1.091914
C11 H21 1.090042
C11 H22 1.089648
C11 H20 1.090062
C12 H23 1.087103
C12 H25 1.091116
C12 H24 1.090048
C13 H28 1.089715
C13 H26 1.090608
C13 H27 1.086886

Solvation input

CPCM Dielectric -0.03713495Eh

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 -1676.50355552 Eh
Nuclear Repulsion 1325.27896407 Eh
Electronic Energy -3001.78251959 Eh
One Electron Energy -4945.96991741 Eh
Two Electron Energy 1944.18739782 Eh
Potential Energy -3348.37857730 Eh
Kinetic Energy 1671.87502179 Eh
Virial Ratio 2.00276847
Dispersion correction -0.013045490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.57994 6.30879 0.72885
y 0.72847 -0.52257 0.20590
z -11.38507 9.23162 -2.15345
μ [Debye] 5.80230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50355552 Eh
Final Single Point Energy -1676.51660101
CPCM Dielectric -0.03713495 Eh
Nuclear Repulsion 1325.27896407 Eh
Dispersion correction -0.013045490 Eh

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