GENERAL INFO

Title: Flupyradifurone_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352854
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 1.725346
F2 C14 1.354365
F3 C14 1.360031
O4 C15 1.367540
O4 C11 1.400766
O5 C15 1.192829
N6 C9 1.357306
N6 C10 1.440216
N6 C8 1.455813
N7 C17 1.323687
N7 C19 1.311119
C8 C12 1.502102
C8 H21 1.093891
C8 H20 1.091082
C9 C11 1.507620
C9 C13 1.345613
C10 C14 1.516714
C10 H23 1.091592
C10 H22 1.091901
C11 H24 1.092957
C11 H25 1.095938
C12 C17 1.390069
C12 C16 1.389121
C13 H26 1.077159
C13 C15 1.457240
C14 H27 1.093810
C16 C18 1.383000
C16 H28 1.082452
C17 H29 1.085795
C18 H30 1.080164
C18 C19 1.387984

Total SCF energy

Value Units
Total Energy -1383.84711437 Eh
Nuclear Repulsion 1551.84598614 Eh
Electronic Energy -2935.69310050 Eh
One Electron Energy -4981.47360820 Eh
Two Electron Energy 2045.78050770 Eh
Potential Energy -2763.48221335 Eh
Kinetic Energy 1379.63509898 Eh
Virial Ratio 2.00305299
Dispersion correction -0.014852500 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.93139 10.87812 1.94673
y -0.40253 2.21316 1.81063
z -0.46786 0.07792 -0.38994
μ [Debye] 6.82992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84711437 Eh
Final Single Point Energy -1383.86196687
Nuclear Repulsion 1551.84598614 Eh
Dispersion correction -0.014852500 Eh

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