GENERAL INFO

Title: Flupyradifurone_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352872
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 1.725434
F2 C14 1.360769
F3 C14 1.353295
O4 C11 1.398469
O4 C15 1.369275
O5 C15 1.192156
N6 C10 1.441925
N6 C9 1.355387
N6 C8 1.456045
N7 C17 1.323495
N7 C19 1.311097
C8 H20 1.089298
C8 C12 1.502158
C8 H21 1.093257
C9 C11 1.509400
C9 C13 1.346525
C10 C14 1.518710
C10 H23 1.091142
C10 H22 1.092206
C11 H24 1.095463
C11 H25 1.095754
C12 C17 1.389791
C12 C16 1.389230
C13 C15 1.456316
C13 H26 1.077125
C14 H27 1.093975
C16 C18 1.383053
C16 H28 1.082862
C17 H29 1.085830
C18 H30 1.080012
C18 C19 1.388175

Total SCF energy

Value Units
Total Energy -1383.84699454 Eh
Nuclear Repulsion 1534.71056994 Eh
Electronic Energy -2918.55756448 Eh
One Electron Energy -4946.86614016 Eh
Two Electron Energy 2028.30857567 Eh
Potential Energy -2763.47939136 Eh
Kinetic Energy 1379.63239682 Eh
Virial Ratio 2.00305487
Dispersion correction -0.014523600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.64463 12.93477 1.29014
y -1.06731 2.69269 1.62539
z 2.33251 -2.08162 0.25089
μ [Debye] 5.31308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84699454 Eh
Final Single Point Energy -1383.86151814
Nuclear Repulsion 1534.71056994 Eh
Dispersion correction -0.014523600 Eh

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