GENERAL INFO

Title: Oxydemeton-methyl_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381877
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 1.497168
S1 C8 1.832941
S1 C10 1.833387
S2 C9 1.826456
S2 P3 2.096286
P3 O7 1.471000
P3 O5 1.599215
P3 O4 1.590382
O4 C12 1.421306
O5 C13 1.424925
C8 C9 1.515342
C8 H14 1.090633
C8 H15 1.089606
C9 H17 1.090105
C9 H16 1.088635
C10 C11 1.514407
C10 H19 1.091583
C10 H18 1.091628
C11 H20 1.089462
C11 H21 1.088521
C11 H22 1.088306
C12 H25 1.092030
C12 H24 1.087019
C12 H23 1.090015
C13 H28 1.086999
C13 H26 1.091626
C13 H27 1.090209

Total SCF energy

Value Units
Total Energy -1676.47738622 Eh
Nuclear Repulsion 1306.91916628 Eh
Electronic Energy -2983.39655250 Eh
One Electron Energy -4908.49260305 Eh
Two Electron Energy 1925.09605055 Eh
Potential Energy -3348.39790769 Eh
Kinetic Energy 1671.92052147 Eh
Virial Ratio 2.00272553
Dispersion correction -0.013053623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05280 1.94195 1.88915
y -0.08430 1.06638 0.98208
z -4.41487 4.83241 0.41754
μ [Debye] 5.51500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47738622 Eh
Final Single Point Energy -1676.49043984
Nuclear Repulsion 1306.91916628 Eh
Dispersion correction -0.013053623 Eh

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