GENERAL INFO

Title: Oxydemeton-methyl_CONF246_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381853
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 1.816639
S1 C8 1.815430
S1 O6 1.514152
S2 P3 2.081554
S2 C9 1.831309
P3 O4 1.588658
P3 O7 1.477860
P3 O5 1.593108
O4 C12 1.428468
O5 C13 1.432945
C8 C9 1.511823
C8 H14 1.093263
C8 H15 1.089256
C9 H17 1.089435
C9 H16 1.090435
C10 C11 1.515009
C10 H18 1.092093
C10 H19 1.092009
C11 H22 1.089546
C11 H20 1.090623
C11 H21 1.089918
C12 H25 1.087333
C12 H23 1.091354
C12 H24 1.089812
C13 H28 1.087207
C13 H27 1.090027
C13 H26 1.090448

Solvation input

CPCM Dielectric -0.03548802Eh

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 -1676.50510045 Eh
Nuclear Repulsion 1285.87303007 Eh
Electronic Energy -2962.37813052 Eh
One Electron Energy -4867.21028416 Eh
Two Electron Energy 1904.83215364 Eh
Potential Energy -3348.38741458 Eh
Kinetic Energy 1671.88231413 Eh
Virial Ratio 2.00276502
Dispersion correction -0.011026059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.09986 10.81106 0.71120
y 1.00918 -0.42505 0.58413
z -2.81345 2.11942 -0.69403
μ [Debye] 2.92990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50510045 Eh
Final Single Point Energy -1676.51612651
CPCM Dielectric -0.03548802 Eh
Nuclear Repulsion 1285.87303007 Eh
Dispersion correction -0.011026059 Eh

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