GENERAL INFO

Title: Sulfoxaflor_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352593
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 1.789881
S1 N6 1.559072
S1 O5 1.455981
S1 C9 1.811169
F2 C17 1.338654
F3 C17 1.335590
F4 C17 1.324040
N6 C18 1.325351
N7 C16 1.320703
N7 C14 1.320537
N8 C18 1.157210
C9 H19 1.094908
C9 C11 1.525400
C9 C10 1.500334
C10 C13 1.387945
C10 C14 1.396007
C11 H21 1.088435
C11 H20 1.087306
C11 H22 1.088878
C12 H25 1.086571
C12 H23 1.088107
C12 H24 1.089904
C13 C15 1.383839
C13 H26 1.083575
C14 H27 1.082671
C15 C16 1.384994
C15 H28 1.080460
C16 C17 1.510008

Total SCF energy

Value Units
Total Energy -1324.34391948 Eh
Nuclear Repulsion 1504.47356724 Eh
Electronic Energy -2828.81748671 Eh
One Electron Energy -4806.67855984 Eh
Two Electron Energy 1977.86107313 Eh
Potential Energy -2644.36216619 Eh
Kinetic Energy 1320.01824672 Eh
Virial Ratio 2.00327698
Dispersion correction -0.014092593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.91067 24.69031 0.77964
y -9.12601 6.34214 -2.78387
z -3.92816 2.31089 -1.61727
μ [Debye] 8.41996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34391948 Eh
Final Single Point Energy -1324.35801207
Nuclear Repulsion 1504.47356724 Eh
Dispersion correction -0.014092593 Eh

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