GENERAL INFO

Title: Oxydemeton-methyl_CONF119_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381913
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 1.831197
S1 O6 1.498391
S1 C10 1.823837
S2 C9 1.824172
S2 P3 2.091927
P3 O7 1.468836
P3 O5 1.600349
P3 O4 1.593492
O4 C12 1.420061
O5 C13 1.424838
C8 C9 1.514729
C8 H15 1.090006
C8 H14 1.092019
C9 H16 1.088895
C9 H17 1.090204
C10 H18 1.092293
C10 H19 1.091921
C10 C11 1.518047
C11 H20 1.090246
C11 H21 1.088897
C11 H22 1.089619
C12 H24 1.090284
C12 H25 1.087348
C12 H23 1.092362
C13 H27 1.086902
C13 H28 1.091745
C13 H26 1.089911

Total SCF energy

Value Units
Total Energy -1676.47838283 Eh
Nuclear Repulsion 1282.03507938 Eh
Electronic Energy -2958.51346221 Eh
One Electron Energy -4858.77500387 Eh
Two Electron Energy 1900.26154166 Eh
Potential Energy -3348.40981079 Eh
Kinetic Energy 1671.93142795 Eh
Virial Ratio 2.00271958
Dispersion correction -0.011580847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.75567 4.02134 1.26568
y -7.97856 7.01962 -0.95894
z -5.06469 4.48346 -0.58123
μ [Debye] 4.29807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47838283 Eh
Final Single Point Energy -1676.48996368
Nuclear Repulsion 1282.03507938 Eh
Dispersion correction -0.011580847 Eh

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