GENERAL INFO

Title: Flupyradifurone_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352857
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 1.726145
F2 C14 1.354303
F3 C14 1.354973
O4 C15 1.367533
O4 C11 1.399715
O5 C15 1.192365
N6 C10 1.441913
N6 C9 1.355786
N6 C8 1.442587
N7 C17 1.327374
N7 C19 1.306908
C8 H21 1.094263
C8 C12 1.510410
C8 H20 1.092010
C9 C13 1.345273
C9 C11 1.506803
C10 H22 1.093935
C10 C14 1.517333
C10 H23 1.091695
C11 H25 1.096183
C11 H24 1.092129
C12 C16 1.392566
C12 C17 1.386925
C13 H26 1.077701
C13 C15 1.457481
C14 H27 1.093809
C16 H28 1.084110
C16 C18 1.379538
C17 H29 1.083856
C18 H30 1.080192
C18 C19 1.390477

Total SCF energy

Value Units
Total Energy -1383.84638424 Eh
Nuclear Repulsion 1534.68683168 Eh
Electronic Energy -2918.53321593 Eh
One Electron Energy -4946.94040446 Eh
Two Electron Energy 2028.40718854 Eh
Potential Energy -2763.47522528 Eh
Kinetic Energy 1379.62884104 Eh
Virial Ratio 2.00305701
Dispersion correction -0.014420017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.48193 7.30538 1.82345
y 2.44611 -0.29270 2.15341
z 5.82027 -4.46213 1.35815
μ [Debye] 7.95981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84638424 Eh
Final Single Point Energy -1383.86080426
Nuclear Repulsion 1534.68683168 Eh
Dispersion correction -0.014420017 Eh

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