GENERAL INFO

Title: Flupyradifurone_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352863
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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
Cl1 C19 1.726969
F2 C14 1.354478
F3 C14 1.357152
O4 C15 1.368501
O4 C11 1.399792
O5 C15 1.192609
N6 C10 1.438719
N6 C9 1.355097
N6 C8 1.443698
N7 C17 1.327890
N7 C19 1.306314
C8 H21 1.089949
C8 C12 1.509424
C8 H20 1.093944
C9 C13 1.345005
C9 C11 1.505913
C10 H22 1.093797
C10 C14 1.516884
C10 H23 1.092212
C11 H25 1.096507
C11 H24 1.092312
C12 C16 1.392782
C12 C17 1.385798
C13 H26 1.077334
C13 C15 1.456980
C14 H27 1.093978
C16 H28 1.084060
C16 C18 1.378940
C17 H29 1.083599
C18 C19 1.390538
C18 H30 1.080072

Total SCF energy

Value Units
Total Energy -1383.84679319 Eh
Nuclear Repulsion 1550.81601526 Eh
Electronic Energy -2934.66280845 Eh
One Electron Energy -4979.60823635 Eh
Two Electron Energy 2044.94542790 Eh
Potential Energy -2763.48564520 Eh
Kinetic Energy 1379.63885200 Eh
Virial Ratio 2.00305003
Dispersion correction -0.014667226 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.19108 6.63299 1.44191
y 5.89455 -2.96868 2.92587
z 0.71500 -0.38836 0.32664
μ [Debye] 8.33248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84679319 Eh
Final Single Point Energy -1383.86146042
Nuclear Repulsion 1550.81601526 Eh
Dispersion correction -0.014667226 Eh

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