GENERAL INFO

Title: Sulfoxaflor_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352594
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 1.817532
S1 N6 1.557870
S1 O5 1.456093
S1 C12 1.790109
F2 C17 1.336195
F3 C17 1.331159
F4 C17 1.330595
N6 C18 1.324320
N7 C16 1.321254
N7 C14 1.319034
N8 C18 1.157127
C9 H19 1.095432
C9 C11 1.519761
C9 C10 1.503238
C10 C13 1.389579
C10 C14 1.393239
C11 H22 1.089145
C11 H21 1.089680
C11 H20 1.085842
C12 H23 1.087624
C12 H25 1.086681
C12 H24 1.089953
C13 C15 1.384554
C13 H26 1.081762
C14 H27 1.084038
C15 C16 1.384931
C15 H28 1.079998
C16 C17 1.508139

Total SCF energy

Value Units
Total Energy -1324.34447632 Eh
Nuclear Repulsion 1497.82328751 Eh
Electronic Energy -2822.16776382 Eh
One Electron Energy -4793.22123612 Eh
Two Electron Energy 1971.05347230 Eh
Potential Energy -2644.36532862 Eh
Kinetic Energy 1320.02085230 Eh
Virial Ratio 2.00327542
Dispersion correction -0.014012326 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.10264 25.41208 1.30944
y -1.96613 1.02332 -0.94280
z -5.33589 4.21152 -1.12436
μ [Debye] 4.99882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34447632 Eh
Final Single Point Energy -1324.35848864
Nuclear Repulsion 1497.82328751 Eh
Dispersion correction -0.014012326 Eh

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