GENERAL INFO

Title: Oxydemeton-methyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381831
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 1.813818
S1 O6 1.513019
S1 C8 1.813197
S2 P3 2.083182
S2 C9 1.830538
P3 O7 1.477729
P3 O4 1.593058
P3 O5 1.590493
O4 C12 1.434404
O5 C13 1.431123
C8 H14 1.092946
C8 C9 1.514346
C8 H15 1.090326
C9 H16 1.090396
C9 H17 1.088632
C10 C11 1.515865
C10 H18 1.092253
C10 H19 1.092076
C11 H22 1.089359
C11 H20 1.090754
C11 H21 1.089763
C12 H23 1.086845
C12 H24 1.089823
C12 H25 1.090688
C13 H27 1.087183
C13 H28 1.089479
C13 H26 1.090905

Solvation input

CPCM Dielectric -0.03628965Eh

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 -1676.50457920 Eh
Nuclear Repulsion 1332.20034704 Eh
Electronic Energy -3008.70492624 Eh
One Electron Energy -4959.63964920 Eh
Two Electron Energy 1950.93472295 Eh
Potential Energy -3348.39271263 Eh
Kinetic Energy 1671.88813343 Eh
Virial Ratio 2.00276122
Dispersion correction -0.012813992 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.87774 9.44874 0.57101
y 4.07594 -3.54251 0.53343
z -4.36112 3.44969 -0.91144
μ [Debye] 3.05155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5045792 Eh
Final Single Point Energy -1676.5173932
CPCM Dielectric -0.03628965 Eh
Nuclear Repulsion 1332.20034704 Eh
Dispersion correction -0.012813992 Eh

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