GENERAL INFO

Title: Oxydemeton-methyl_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381891
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 O6 1.498389
S1 C10 1.830545
S1 C8 1.822227
S2 P3 2.090241
S2 C9 1.828198
P3 O7 1.469641
P3 O4 1.600470
P3 O5 1.592975
O4 C12 1.424967
O5 C13 1.422686
C8 H14 1.091749
C8 C9 1.515555
C8 H15 1.090099
C9 H17 1.088329
C9 H16 1.090006
C10 H18 1.091585
C10 H19 1.092127
C10 C11 1.515096
C11 H21 1.088797
C11 H20 1.088989
C11 H22 1.089601
C12 H23 1.086987
C12 H25 1.091965
C12 H24 1.089745
C13 H28 1.089956
C13 H27 1.087096
C13 H26 1.091320

Total SCF energy

Value Units
Total Energy -1676.47828200 Eh
Nuclear Repulsion 1332.06924289 Eh
Electronic Energy -3008.54752489 Eh
One Electron Energy -4959.08062846 Eh
Two Electron Energy 1950.53310357 Eh
Potential Energy -3348.42167618 Eh
Kinetic Energy 1671.94339418 Eh
Virial Ratio 2.00271235
Dispersion correction -0.012739288 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.66782 10.08177 0.41394
y -0.01609 0.32419 0.30810
z -3.30722 2.82800 -0.47922
μ [Debye] 1.78999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.478282 Eh
Final Single Point Energy -1676.49102129
Nuclear Repulsion 1332.06924289 Eh
Dispersion correction -0.012739288 Eh

Report data Creative Commons License
This HTML file Creative Commons License