GENERAL INFO

Title: Oxydemeton-methyl_CONF94_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381872
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 1.838724
S1 C10 1.828304
S1 O6 1.500971
S2 P3 2.088780
S2 C9 1.831332
P3 O7 1.472571
P3 O5 1.599595
P3 O4 1.590698
O4 C12 1.421255
O5 C13 1.424409
C8 H15 1.091108
C8 H14 1.088721
C8 C9 1.514978
C9 H17 1.086500
C9 H16 1.088351
C10 H18 1.092214
C10 H19 1.091964
C10 C11 1.515384
C11 H22 1.089724
C11 H21 1.088483
C11 H20 1.090143
C12 H23 1.091822
C12 H25 1.087269
C12 H24 1.090070
C13 H27 1.087003
C13 H28 1.091657
C13 H26 1.089758

Total SCF energy

Value Units
Total Energy -1676.47777173 Eh
Nuclear Repulsion 1304.97840292 Eh
Electronic Energy -2981.45617464 Eh
One Electron Energy -4904.92129740 Eh
Two Electron Energy 1923.46512275 Eh
Potential Energy -3348.40478162 Eh
Kinetic Energy 1671.92700989 Eh
Virial Ratio 2.00272187
Dispersion correction -0.012990862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25467 1.69695 1.44229
y -1.60595 2.29216 0.68621
z -4.87733 4.71736 -0.15996
μ [Debye] 4.08008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47777173 Eh
Final Single Point Energy -1676.49076259
Nuclear Repulsion 1304.97840292 Eh
Dispersion correction -0.012990862 Eh

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