GENERAL INFO

Title: Oxydemeton-methyl_CONF281_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381893
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 1.830802
S1 C10 1.830877
S1 O6 1.500583
S2 P3 2.075298
S2 C9 1.828241
P3 O7 1.477763
P3 O5 1.602975
P3 O4 1.593583
O4 C12 1.427593
O5 C13 1.422380
C8 C9 1.515487
C8 H15 1.090762
C8 H14 1.089237
C9 H17 1.087176
C9 H16 1.088160
C10 H18 1.091787
C10 H19 1.090044
C10 C11 1.516417
C11 H22 1.089727
C11 H21 1.090090
C11 H20 1.088391
C12 H25 1.086962
C12 H24 1.090491
C12 H23 1.091013
C13 H28 1.087508
C13 H26 1.092725
C13 H27 1.090410

Total SCF energy

Value Units
Total Energy -1676.47889442 Eh
Nuclear Repulsion 1289.73131211 Eh
Electronic Energy -2966.21020653 Eh
One Electron Energy -4874.46285361 Eh
Two Electron Energy 1908.25264708 Eh
Potential Energy -3348.40624200 Eh
Kinetic Energy 1671.92734757 Eh
Virial Ratio 2.00272234
Dispersion correction -0.012157195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.51147 5.80647 1.29500
y 0.37122 0.62889 1.00011
z -9.96211 9.04259 -0.91952
μ [Debye] 4.77070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47889442 Eh
Final Single Point Energy -1676.49105162
Nuclear Repulsion 1289.73131211 Eh
Dispersion correction -0.012157195 Eh

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