GENERAL INFO

Title: Oxydemeton-methyl_CONF123_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381911
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 1.828037
S1 O6 1.499449
S1 C10 1.822134
S2 C9 1.822268
S2 P3 2.095245
P3 O7 1.469944
P3 O5 1.600966
P3 O4 1.591732
O4 C12 1.419989
O5 C13 1.424030
C8 C9 1.513842
C8 H15 1.090768
C8 H14 1.091770
C9 H16 1.088742
C9 H17 1.090594
C10 H19 1.092120
C10 C11 1.517233
C10 H18 1.092226
C11 H21 1.089982
C11 H22 1.089424
C11 H20 1.088684
C12 H23 1.090034
C12 H24 1.087341
C12 H25 1.092267
C13 H27 1.087005
C13 H28 1.091721
C13 H26 1.089979

Total SCF energy

Value Units
Total Energy -1676.47986658 Eh
Nuclear Repulsion 1267.10413162 Eh
Electronic Energy -2943.58399820 Eh
One Electron Energy -4829.01519135 Eh
Two Electron Energy 1885.43119315 Eh
Potential Energy -3348.41167931 Eh
Kinetic Energy 1671.93181273 Eh
Virial Ratio 2.00272024
Dispersion correction -0.010979901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.52954 7.78419 1.25465
y -7.24349 6.48184 -0.76165
z -2.64572 2.35069 -0.29503
μ [Debye] 3.80531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.47986658 Eh
Final Single Point Energy -1676.49084648
Nuclear Repulsion 1267.10413162 Eh
Dispersion correction -0.010979901 Eh

Report data Creative Commons License
This HTML file Creative Commons License