GENERAL INFO

Title: Sulfoxaflor_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352601
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 C9 1.838776
S1 N6 1.561684
S1 O5 1.455879
S1 C12 1.773161
F2 C17 1.328012
F3 C17 1.336536
F4 C17 1.333778
N6 C18 1.324994
N7 C16 1.321118
N7 C14 1.319475
N8 C18 1.157724
C9 H19 1.096265
C9 C11 1.519898
C9 C10 1.500370
C10 C13 1.390288
C10 C14 1.393318
C11 H20 1.089098
C11 H22 1.089558
C11 H21 1.087084
C12 H25 1.087051
C12 H24 1.086032
C12 H23 1.088563
C13 H26 1.081748
C13 C15 1.384041
C14 H27 1.084415
C15 C16 1.385649
C15 H28 1.080161
C16 C17 1.509137

Total SCF energy

Value Units
Total Energy -1324.34551685 Eh
Nuclear Repulsion 1503.53042481 Eh
Electronic Energy -2827.87594166 Eh
One Electron Energy -4804.73178909 Eh
Two Electron Energy 1976.85584743 Eh
Potential Energy -2644.36028398 Eh
Kinetic Energy 1320.01476713 Eh
Virial Ratio 2.00328083
Dispersion correction -0.014271348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.81740 25.62527 0.80787
y -2.84564 1.57504 -1.27060
z -1.76375 2.27387 0.51012
μ [Debye] 4.04082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34551685 Eh
Final Single Point Energy -1324.3597882
Nuclear Repulsion 1503.53042481 Eh
Dispersion correction -0.014271348 Eh

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