GENERAL INFO

Title: Oxydemeton-methyl_CONF402_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381880
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 1.830684
S1 O6 1.499276
S1 C10 1.823677
S2 P3 2.073258
S2 C9 1.826833
P3 O5 1.594303
P3 O7 1.476135
P3 O4 1.602227
O4 C12 1.423056
O5 C13 1.426598
C8 C9 1.514276
C8 H15 1.089273
C8 H14 1.092059
C9 H16 1.089769
C9 H17 1.089846
C10 H18 1.092008
C10 H19 1.091610
C10 C11 1.517841
C11 H22 1.088987
C11 H20 1.089580
C11 H21 1.090032
C12 H25 1.092292
C12 H23 1.086966
C12 H24 1.090127
C13 H27 1.087085
C13 H28 1.090058
C13 H26 1.090745

Total SCF energy

Value Units
Total Energy -1676.47835149 Eh
Nuclear Repulsion 1266.47111435 Eh
Electronic Energy -2942.94946583 Eh
One Electron Energy -4827.87664500 Eh
Two Electron Energy 1884.92717917 Eh
Potential Energy -3348.41017179 Eh
Kinetic Energy 1671.93182030 Eh
Virial Ratio 2.00271933
Dispersion correction -0.011042379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.76696 6.63439 0.86744
y -5.05388 4.56321 -0.49067
z -10.61339 9.24167 -1.37173
μ [Debye] 4.30971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47835149 Eh
Final Single Point Energy -1676.48939386
Nuclear Repulsion 1266.47111435 Eh
Dispersion correction -0.011042379 Eh

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