GENERAL INFO

Title: Sulfoxaflor_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352600
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 1.558791
S1 C12 1.774726
S1 O5 1.456580
S1 C9 1.840966
F2 C17 1.338976
F3 C17 1.320312
F4 C17 1.339060
N6 C18 1.323354
N7 C14 1.322188
N7 C16 1.318110
N8 C18 1.157683
C9 H19 1.095005
C9 C11 1.526144
C9 C10 1.497544
C10 C14 1.394433
C10 C13 1.390271
C11 H22 1.087735
C11 H21 1.087598
C11 H20 1.089256
C12 H24 1.086114
C12 H25 1.087475
C12 H23 1.088265
C13 C15 1.381980
C13 H26 1.083796
C14 H27 1.084171
C15 H28 1.081283
C15 C16 1.387285
C16 C17 1.510686

Total SCF energy

Value Units
Total Energy -1324.34301354 Eh
Nuclear Repulsion 1517.03369132 Eh
Electronic Energy -2841.37670486 Eh
One Electron Energy -4831.96627840 Eh
Two Electron Energy 1990.58957354 Eh
Potential Energy -2644.35340406 Eh
Kinetic Energy 1320.01039053 Eh
Virial Ratio 2.00328226
Dispersion correction -0.014741007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.41796 24.75912 0.34116
y -7.06396 6.00034 -1.06362
z -7.89328 4.62904 -3.26425
μ [Debye] 8.76938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34301354 Eh
Final Single Point Energy -1324.35775455
Nuclear Repulsion 1517.03369132 Eh
Dispersion correction -0.014741007 Eh

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