GENERAL INFO

Title: Sulfoxaflor_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352604
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
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 N6 1.559806
S1 O5 1.455809
S1 C12 1.773919
S1 C9 1.840940
F2 C17 1.334221
F3 C17 1.336026
F4 C17 1.328145
N6 C18 1.321603
N7 C14 1.317514
N7 C16 1.321568
N8 C18 1.158617
C9 H19 1.095176
C9 C11 1.525516
C9 C10 1.495245
C10 C14 1.392869
C10 C13 1.390032
C11 H22 1.087465
C11 H21 1.087810
C11 H20 1.089402
C12 H25 1.086081
C12 H23 1.087448
C12 H24 1.088344
C13 H26 1.082723
C13 C15 1.384974
C14 H27 1.086742
C15 H28 1.080164
C15 C16 1.385669
C16 C17 1.508455

Total SCF energy

Value Units
Total Energy -1324.34682092 Eh
Nuclear Repulsion 1519.25148821 Eh
Electronic Energy -2843.59830912 Eh
One Electron Energy -4836.34783049 Eh
Two Electron Energy 1992.74952137 Eh
Potential Energy -2644.36822492 Eh
Kinetic Energy 1320.02140400 Eh
Virial Ratio 2.00327678
Dispersion correction -0.014749898 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.01205 25.10676 0.09472
y -6.10565 4.12250 -1.98315
z 4.36970 -4.48774 -0.11804
μ [Debye] 5.05542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34682092 Eh
Final Single Point Energy -1324.36157082
Nuclear Repulsion 1519.25148821 Eh
Dispersion correction -0.014749898 Eh

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