GENERAL INFO

Title: Oxydemeton-methyl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381865
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 O6 1.513652
S1 C10 1.818913
S1 C8 1.828572
S2 C9 1.826886
S2 P3 2.086938
P3 O4 1.592760
P3 O5 1.589631
P3 O7 1.478306
O4 C12 1.432780
O5 C13 1.428770
C8 C9 1.515451
C8 H14 1.090531
C8 H15 1.090908
C9 H17 1.087500
C9 H16 1.088936
C10 H18 1.091028
C10 H19 1.091840
C10 C11 1.515190
C11 H20 1.089995
C11 H22 1.090040
C11 H21 1.090283
C12 H23 1.090353
C12 H25 1.090056
C12 H24 1.087117
C13 H26 1.087358
C13 H28 1.091760
C13 H27 1.089659

Solvation input

CPCM Dielectric -0.03403066Eh

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 -1676.50328792 Eh
Nuclear Repulsion 1301.81791837 Eh
Electronic Energy -2978.32120629 Eh
One Electron Energy -4898.76658362 Eh
Two Electron Energy 1920.44537733 Eh
Potential Energy -3348.36313883 Eh
Kinetic Energy 1671.85985091 Eh
Virial Ratio 2.00277741
Dispersion correction -0.012806139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.86391 2.89401 2.03010
y 2.24875 -0.70456 1.54419
z -5.02507 4.78894 -0.23613
μ [Debye] 6.51097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50328792 Eh
Final Single Point Energy -1676.51609406
CPCM Dielectric -0.03403066 Eh
Nuclear Repulsion 1301.81791837 Eh
Dispersion correction -0.012806139 Eh

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