GENERAL INFO

Title: Demeton-S-methyl_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385419
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 P3 2.089768
S1 C7 1.834303
S2 C9 1.818897
S2 C8 1.811340
P3 O5 1.590790
P3 O6 1.471124
P3 O4 1.601830
O4 C11 1.422986
O5 C12 1.419768
C7 H13 1.088147
C7 C8 1.516508
C7 H14 1.089408
C8 H16 1.088590
C8 H15 1.090559
C9 C10 1.516868
C9 H18 1.090778
C9 H17 1.090971
C10 H19 1.089127
C10 H20 1.089297
C10 H21 1.091345
C11 H24 1.086860
C11 H22 1.089785
C11 H23 1.091959
C12 H26 1.090056
C12 H25 1.087282
C12 H27 1.092052

Total SCF energy

Value Units
Total Energy -1601.27174255 Eh
Nuclear Repulsion 1152.80432855 Eh
Electronic Energy -2754.07607110 Eh
One Electron Energy -4498.39931514 Eh
Two Electron Energy 1744.32324404 Eh
Potential Energy -3198.33297439 Eh
Kinetic Energy 1597.06123183 Eh
Virial Ratio 2.00263641
Dispersion correction -0.011139153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.18882 6.31896 1.13014
y -4.23721 4.60907 0.37186
z 1.18166 -0.86112 0.32054
μ [Debye] 3.13192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27174255 Eh
Final Single Point Energy -1601.28288171
Nuclear Repulsion 1152.80432855 Eh
Dispersion correction -0.011139153 Eh

Report data Creative Commons License
This HTML file Creative Commons License