GENERAL INFO

Title: Oxydemeton-methyl_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381879
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 1.830286
S1 O6 1.499835
S1 C10 1.824535
S2 P3 2.088321
S2 C9 1.830047
P3 O7 1.471427
P3 O5 1.599785
P3 O4 1.590277
O4 C12 1.420688
O5 C13 1.424293
C8 H15 1.091512
C8 H14 1.088849
C8 C9 1.512290
C9 H17 1.088367
C9 H16 1.088940
C10 C11 1.517212
C10 H18 1.091065
C10 H19 1.091827
C11 H21 1.088282
C11 H20 1.091029
C11 H22 1.089708
C12 H25 1.092093
C12 H24 1.087170
C12 H23 1.090031
C13 H28 1.087001
C13 H26 1.091753
C13 H27 1.089879

Total SCF energy

Value Units
Total Energy -1676.47984615 Eh
Nuclear Repulsion 1293.98034116 Eh
Electronic Energy -2970.46018731 Eh
One Electron Energy -4882.75555427 Eh
Two Electron Energy 1912.29536696 Eh
Potential Energy -3348.40690729 Eh
Kinetic Energy 1671.92706114 Eh
Virial Ratio 2.00272308
Dispersion correction -0.012442420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.41111 2.91451 1.50341
y 0.12165 0.53087 0.65252
z -5.34765 4.89739 -0.45026
μ [Debye] 4.32013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47984615 Eh
Final Single Point Energy -1676.49228857
Nuclear Repulsion 1293.98034116 Eh
Dispersion correction -0.012442420 Eh

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