GENERAL INFO

Title: Sulfoxaflor_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352596
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 1.561790
S1 C12 1.773798
S1 O5 1.455234
S1 C9 1.840266
F2 C17 1.336769
F3 C17 1.338194
F4 C17 1.323525
N6 C18 1.324716
N7 C14 1.318293
N7 C16 1.320955
N8 C18 1.157810
C9 H19 1.096328
C9 C11 1.518704
C9 C10 1.500397
C10 C14 1.396675
C10 C13 1.388164
C11 H21 1.089608
C11 H22 1.089550
C11 H20 1.087156
C12 H25 1.086622
C12 H23 1.088479
C12 H24 1.085866
C13 C15 1.385275
C13 H26 1.082303
C14 H27 1.083708
C15 H28 1.080556
C15 C16 1.385171
C16 C17 1.509854

Total SCF energy

Value Units
Total Energy -1324.34376867 Eh
Nuclear Repulsion 1506.03194551 Eh
Electronic Energy -2830.37571418 Eh
One Electron Energy -4809.74393611 Eh
Two Electron Energy 1979.36822193 Eh
Potential Energy -2644.36007217 Eh
Kinetic Energy 1320.01630350 Eh
Virial Ratio 2.00327834
Dispersion correction -0.014317195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.99120 25.59527 0.60408
y -3.87395 1.35323 -2.52072
z -8.83231 7.46895 -1.36336
μ [Debye] 7.44434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34376867 Eh
Final Single Point Energy -1324.35808587
Nuclear Repulsion 1506.03194551 Eh
Dispersion correction -0.014317195 Eh

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