GENERAL INFO

Title: Sulfoxaflor_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352603
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 1.560394
S1 O5 1.455829
S1 C12 1.773850
S1 C9 1.837242
F2 C17 1.324593
F3 C17 1.336999
F4 C17 1.337070
N6 C18 1.321922
N7 C14 1.319492
N7 C16 1.319508
N8 C18 1.158279
C9 H19 1.095219
C9 C11 1.526162
C9 C10 1.495491
C10 C14 1.391572
C10 C13 1.391622
C11 H20 1.087735
C11 H21 1.087677
C11 H22 1.089248
C12 H25 1.085960
C12 H23 1.087427
C12 H24 1.088410
C13 H26 1.082516
C13 C15 1.383479
C14 H27 1.086518
C15 H28 1.080586
C15 C16 1.387646
C16 C17 1.509675

Total SCF energy

Value Units
Total Energy -1324.34638139 Eh
Nuclear Repulsion 1515.27852568 Eh
Electronic Energy -2839.62490707 Eh
One Electron Energy -4828.35902912 Eh
Two Electron Energy 1988.73412205 Eh
Potential Energy -2644.36589110 Eh
Kinetic Energy 1320.01950971 Eh
Virial Ratio 2.00327788
Dispersion correction -0.014702972 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.02767 25.20219 0.17452
y -5.35399 3.40915 -1.94484
z 3.71935 -3.87179 -0.15244
μ [Debye] 4.97836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34638139 Eh
Final Single Point Energy -1324.36108437
Nuclear Repulsion 1515.27852568 Eh
Dispersion correction -0.014702972 Eh

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