GENERAL INFO

Title: Oxydemeton-methyl_CONF234_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381899
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 1.847943
S1 C10 1.826421
S1 O6 1.501609
S2 P3 2.069003
S2 C9 1.830984
P3 O7 1.478384
P3 O5 1.600623
P3 O4 1.595173
O4 C12 1.426567
O5 C13 1.423661
C8 C9 1.514106
C8 H15 1.090899
C8 H14 1.089321
C9 H17 1.087033
C9 H16 1.088403
C10 H19 1.092099
C10 H18 1.092176
C10 C11 1.515002
C11 H21 1.088963
C11 H20 1.090208
C11 H22 1.089556
C12 H24 1.087203
C12 H25 1.091014
C12 H23 1.090300
C13 H28 1.087246
C13 H26 1.092141
C13 H27 1.089962

Total SCF energy

Value Units
Total Energy -1676.47705892 Eh
Nuclear Repulsion 1299.82813485 Eh
Electronic Energy -2976.30519377 Eh
One Electron Energy -4894.71280793 Eh
Two Electron Energy 1918.40761416 Eh
Potential Energy -3348.40421155 Eh
Kinetic Energy 1671.92715263 Eh
Virial Ratio 2.00272135
Dispersion correction -0.012890231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.91268 2.86561 0.95292
y -0.70767 1.64248 0.93480
z -10.27374 9.30164 -0.97209
μ [Debye] 4.19734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47705892 Eh
Final Single Point Energy -1676.48994915
Nuclear Repulsion 1299.82813485 Eh
Dispersion correction -0.012890231 Eh

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