GENERAL INFO

Title: Oxydemeton-methyl_CONF387_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381882
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 C10 1.825626
S1 C8 1.825265
S1 O6 1.498739
S2 P3 2.073443
S2 C9 1.825885
P3 O7 1.475333
P3 O4 1.602406
P3 O5 1.597976
O4 C12 1.423570
O5 C13 1.425904
C8 C9 1.513329
C8 H14 1.092986
C8 H15 1.090588
C9 H17 1.088186
C9 H16 1.090044
C10 C11 1.517901
C10 H18 1.093037
C10 H19 1.092580
C11 H20 1.089103
C11 H21 1.090546
C11 H22 1.089355
C12 H24 1.087441
C12 H23 1.092162
C12 H25 1.090098
C13 H27 1.090658
C13 H26 1.090947
C13 H28 1.087446

Total SCF energy

Value Units
Total Energy -1676.47820730 Eh
Nuclear Repulsion 1307.63843121 Eh
Electronic Energy -2984.11663851 Eh
One Electron Energy -4910.44255177 Eh
Two Electron Energy 1926.32591325 Eh
Potential Energy -3348.41910505 Eh
Kinetic Energy 1671.94089775 Eh
Virial Ratio 2.00271380
Dispersion correction -0.011495642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.26132 8.81005 0.54873
y 0.87997 -0.69851 0.18146
z -8.06877 6.76427 -1.30450
μ [Debye] 3.62662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.4782073 Eh
Final Single Point Energy -1676.48970294
Nuclear Repulsion 1307.63843121 Eh
Dispersion correction -0.011495642 Eh

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