GENERAL INFO

Title: Sulfoxaflor_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352592
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 1.788568
S1 N6 1.558170
S1 C9 1.826871
S1 O5 1.451787
F2 C17 1.331837
F3 C17 1.330620
F4 C17 1.335460
N6 C18 1.317037
N7 C16 1.322788
N7 C14 1.316926
N8 C18 1.158713
C9 C11 1.523448
C9 H19 1.094788
C9 C10 1.496977
C10 C14 1.393930
C10 C13 1.389189
C11 H21 1.088789
C11 H20 1.087843
C11 H22 1.088282
C12 H25 1.087015
C12 H24 1.089138
C12 H23 1.088169
C13 H26 1.081386
C13 C15 1.385331
C14 H27 1.086664
C15 H28 1.079813
C15 C16 1.384719
C16 C17 1.509143

Total SCF energy

Value Units
Total Energy -1324.34419441 Eh
Nuclear Repulsion 1531.63515665 Eh
Electronic Energy -2855.97935106 Eh
One Electron Energy -4861.13947822 Eh
Two Electron Energy 2005.16012716 Eh
Potential Energy -2644.35541659 Eh
Kinetic Energy 1320.01122218 Eh
Virial Ratio 2.00328253
Dispersion correction -0.015052154 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.94159 24.45524 -0.48635
y -7.73307 5.80601 -1.92705
z 4.37027 -3.62462 0.74565
μ [Debye] 5.39560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34419441 Eh
Final Single Point Energy -1324.35924657
Nuclear Repulsion 1531.63515665 Eh
Dispersion correction -0.015052154 Eh

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