GENERAL INFO

Title: Oxydemeton-methyl_CONF245_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381854
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 1.815780
S1 C8 1.815254
S1 O6 1.514290
S2 P3 2.080640
S2 C9 1.832061
P3 O4 1.588348
P3 O7 1.477484
P3 O5 1.592490
O4 C12 1.428831
O5 C13 1.433244
C8 C9 1.511796
C8 H14 1.093214
C8 H15 1.089339
C9 H17 1.089738
C9 H16 1.090405
C10 C11 1.515167
C10 H18 1.092066
C10 H19 1.091994
C11 H22 1.089522
C11 H20 1.090649
C11 H21 1.089834
C12 H25 1.089816
C12 H23 1.087306
C12 H24 1.091261
C13 H26 1.087228
C13 H28 1.089997
C13 H27 1.090341

Solvation input

CPCM Dielectric -0.03558484Eh

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 -1676.50518062 Eh
Nuclear Repulsion 1284.83561802 Eh
Electronic Energy -2961.34079864 Eh
One Electron Energy -4865.16161876 Eh
Two Electron Energy 1903.82082012 Eh
Potential Energy -3348.39189018 Eh
Kinetic Energy 1671.88670956 Eh
Virial Ratio 2.00276243
Dispersion correction -0.011022221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.68058 10.50088 0.82030
y 0.33395 0.15324 0.48719
z -2.67037 2.02033 -0.65004
μ [Debye] 2.93443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50518062 Eh
Final Single Point Energy -1676.51620284
CPCM Dielectric -0.03558484 Eh
Nuclear Repulsion 1284.83561802 Eh
Dispersion correction -0.011022221 Eh

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