GENERAL INFO

Title: Oxydemeton-methyl_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381866
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 1.821419
S1 O6 1.513736
S1 C10 1.815348
S2 P3 2.082704
S2 C9 1.828370
P3 O7 1.477581
P3 O5 1.588536
P3 O4 1.594006
O4 C12 1.433776
O5 C13 1.430240
C8 H15 1.089502
C8 C9 1.515176
C8 H14 1.091980
C9 H16 1.090411
C9 H17 1.090500
C10 H18 1.092120
C10 H19 1.092207
C10 C11 1.516373
C11 H21 1.089512
C11 H22 1.090190
C11 H20 1.090688
C12 H23 1.087044
C12 H24 1.089941
C12 H25 1.090461
C13 H28 1.087242
C13 H27 1.091331
C13 H26 1.089515

Solvation input

CPCM Dielectric -0.03556487Eh

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 -1676.50436558 Eh
Nuclear Repulsion 1264.93566032 Eh
Electronic Energy -2941.44002589 Eh
One Electron Energy -4825.02261476 Eh
Two Electron Energy 1883.58258887 Eh
Potential Energy -3348.36723103 Eh
Kinetic Energy 1671.86286545 Eh
Virial Ratio 2.00277624
Dispersion correction -0.011090601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.76349 6.21270 1.44922
y -6.07717 5.22138 -0.85579
z -3.93704 3.55287 -0.38417
μ [Debye] 4.38796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50436558 Eh
Final Single Point Energy -1676.51545618
CPCM Dielectric -0.03556487 Eh
Nuclear Repulsion 1264.93566032 Eh
Dispersion correction -0.011090601 Eh

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