GENERAL INFO

Title: Oxydemeton-methyl_CONF370_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381830
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 C8 1.821987
S1 O6 1.514012
S1 C10 1.815036
S2 C9 1.824437
S2 P3 2.075215
P3 O7 1.480759
P3 O5 1.596068
P3 O4 1.592707
O4 C12 1.435993
O5 C13 1.431228
C8 C9 1.514299
C8 H15 1.091123
C8 H14 1.091702
C9 H16 1.089034
C9 H17 1.090732
C10 H19 1.092032
C10 C11 1.515579
C10 H18 1.092055
C11 H21 1.090397
C11 H22 1.089969
C11 H20 1.089575
C12 H24 1.090299
C12 H23 1.086963
C12 H25 1.089990
C13 H26 1.087136
C13 H27 1.091216
C13 H28 1.089956

Solvation input

CPCM Dielectric -0.03453891Eh

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 -1676.50541134 Eh
Nuclear Repulsion 1260.47509766 Eh
Electronic Energy -2936.98050900 Eh
One Electron Energy -4816.27252050 Eh
Two Electron Energy 1879.29201150 Eh
Potential Energy -3348.38219002 Eh
Kinetic Energy 1671.87677868 Eh
Virial Ratio 2.00276853
Dispersion correction -0.010882529 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.29526 7.96777 1.67251
y -6.05464 5.11135 -0.94329
z -7.76898 6.40055 -1.36843
μ [Debye] 5.99330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50541134 Eh
Final Single Point Energy -1676.51629387
CPCM Dielectric -0.03453891 Eh
Nuclear Repulsion 1260.47509766 Eh
Dispersion correction -0.010882529 Eh

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