GENERAL INFO

Title: Flupyradifurone_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352867
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 1.725220
F2 C14 1.354365
F3 C14 1.354885
O4 C11 1.400256
O4 C15 1.367906
O5 C15 1.192279
N6 C10 1.439848
N6 C9 1.357480
N6 C8 1.445887
N7 C19 1.308242
N7 C17 1.325040
C8 C12 1.508284
C8 H20 1.093183
C8 H21 1.096184
C9 C11 1.505928
C9 C13 1.343928
C10 H22 1.092129
C10 C14 1.519967
C10 H23 1.092961
C11 H25 1.092879
C11 H24 1.096235
C12 C16 1.389767
C12 C17 1.386391
C13 H26 1.077307
C13 C15 1.458456
C14 H27 1.093665
C16 H28 1.082698
C16 C18 1.380410
C17 H29 1.086067
C18 C19 1.389851
C18 H30 1.080193

Total SCF energy

Value Units
Total Energy -1383.84629769 Eh
Nuclear Repulsion 1544.03145879 Eh
Electronic Energy -2927.87775648 Eh
One Electron Energy -4965.74841324 Eh
Two Electron Energy 2037.87065677 Eh
Potential Energy -2763.48254800 Eh
Kinetic Energy 1379.63625031 Eh
Virial Ratio 2.00305156
Dispersion correction -0.014704696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.50430 5.49848 0.99418
y 6.42676 -3.67540 2.75135
z 0.30968 0.57570 0.88538
μ [Debye] 7.76901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84629769 Eh
Final Single Point Energy -1383.86100238
Nuclear Repulsion 1544.03145879 Eh
Dispersion correction -0.014704696 Eh

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