GENERAL INFO

Title: Sulfoxaflor_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352597
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 C12 1.789456
S1 N6 1.560073
S1 C9 1.811776
S1 O5 1.455401
F2 C17 1.333340
F3 C17 1.327627
F4 C17 1.335550
N6 C18 1.324561
N7 C16 1.320977
N7 C14 1.318642
N8 C18 1.157295
C9 C11 1.524996
C9 H19 1.094913
C9 C10 1.498896
C10 C14 1.392561
C10 C13 1.389912
C11 H20 1.087229
C11 H22 1.088778
C11 H21 1.088505
C12 H24 1.086441
C12 H23 1.089960
C12 H25 1.087937
C13 H26 1.081052
C13 C15 1.384607
C14 H27 1.086323
C15 H28 1.080188
C15 C16 1.386348
C16 C17 1.509445

Total SCF energy

Value Units
Total Energy -1324.34663279 Eh
Nuclear Repulsion 1505.09366822 Eh
Electronic Energy -2829.44030101 Eh
One Electron Energy -4807.81639883 Eh
Two Electron Energy 1978.37609782 Eh
Potential Energy -2644.37047275 Eh
Kinetic Energy 1320.02383996 Eh
Virial Ratio 2.00327478
Dispersion correction -0.014151744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.22861 24.89470 0.66609
y -6.27120 4.37837 -1.89284
z 2.50992 -2.33854 0.17138
μ [Debye] 5.11898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34663279 Eh
Final Single Point Energy -1324.36078453
Nuclear Repulsion 1505.09366822 Eh
Dispersion correction -0.014151744 Eh

Report data Creative Commons License
This HTML file Creative Commons License