GENERAL INFO

Title: Oxydemeton-methyl_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381818
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 1.818101
S1 O6 1.512755
S1 C8 1.814545
S2 P3 2.083766
S2 C9 1.829609
P3 O7 1.477171
P3 O4 1.593176
P3 O5 1.589515
O4 C12 1.434074
O5 C13 1.430083
C8 H14 1.093260
C8 C9 1.513284
C8 H15 1.089350
C9 H17 1.088661
C9 H16 1.090422
C10 H19 1.091895
C10 C11 1.517042
C10 H18 1.092079
C11 H21 1.090114
C11 H20 1.090089
C11 H22 1.089657
C12 H24 1.087118
C12 H23 1.090723
C12 H25 1.090262
C13 H26 1.090817
C13 H28 1.089735
C13 H27 1.086967

Solvation input

CPCM Dielectric -0.03576878Eh

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 -1676.50325385 Eh
Nuclear Repulsion 1345.87093813 Eh
Electronic Energy -3022.37419198 Eh
One Electron Energy -4987.08034539 Eh
Two Electron Energy 1964.70615341 Eh
Potential Energy -3348.39411383 Eh
Kinetic Energy 1671.89085998 Eh
Virial Ratio 2.00275879
Dispersion correction -0.013456520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.27441 6.89071 0.61630
y 1.08445 -0.86817 0.21627
z -5.60554 4.77259 -0.83295
μ [Debye] 2.69048

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50325385 Eh
Final Single Point Energy -1676.51671037
CPCM Dielectric -0.03576878 Eh
Nuclear Repulsion 1345.87093813 Eh
Dispersion correction -0.013456520 Eh

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