GENERAL INFO

Title: Sulfoxaflor_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352595
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 O5 1.455145
S1 N6 1.560927
S1 C9 1.841527
S1 C12 1.773738
F2 C17 1.338048
F3 C17 1.331716
F4 C17 1.329373
N6 C18 1.325129
N7 C16 1.322861
N7 C14 1.317375
N8 C18 1.157583
C9 H19 1.096037
C9 C11 1.518483
C9 C10 1.500709
C10 C14 1.398034
C10 C13 1.387266
C11 H22 1.089617
C11 H21 1.089687
C11 H20 1.087050
C12 H25 1.086708
C12 H24 1.086161
C12 H23 1.088399
C13 C15 1.386203
C13 H26 1.082171
C14 H27 1.083939
C15 C16 1.383326
C15 H28 1.079997
C16 C17 1.508939

Total SCF energy

Value Units
Total Energy -1324.34410487 Eh
Nuclear Repulsion 1503.85067428 Eh
Electronic Energy -2828.19477915 Eh
One Electron Energy -4805.33363526 Eh
Two Electron Energy 1977.13885611 Eh
Potential Energy -2644.35604090 Eh
Kinetic Energy 1320.01193603 Eh
Virial Ratio 2.00328192
Dispersion correction -0.014293641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.12535 25.77248 0.64714
y -5.57795 2.75830 -2.81965
z -6.15022 5.57225 -0.57796
μ [Debye] 7.49863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34410487 Eh
Final Single Point Energy -1324.35839851
Nuclear Repulsion 1503.85067428 Eh
Dispersion correction -0.014293641 Eh

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