GENERAL INFO

Title: Flupyradifurone_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352873
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 1.726779
F2 C14 1.354701
F3 C14 1.357142
O4 C15 1.367993
O4 C11 1.400678
O5 C15 1.192789
N6 C8 1.448213
N6 C10 1.437719
N6 C9 1.356714
N7 C17 1.324330
N7 C19 1.309184
C8 H21 1.090617
C8 H20 1.095313
C8 C12 1.507736
C9 C13 1.344260
C9 C11 1.505935
C10 H23 1.092396
C10 C14 1.518121
C10 H22 1.093222
C11 H25 1.096266
C11 H24 1.092663
C12 C17 1.387424
C12 C16 1.389387
C13 H26 1.076882
C13 C15 1.457454
C14 H27 1.094198
C16 C18 1.381647
C16 H28 1.083907
C17 H29 1.084804
C18 H30 1.080128
C18 C19 1.388283

Total SCF energy

Value Units
Total Energy -1383.84635617 Eh
Nuclear Repulsion 1559.74870265 Eh
Electronic Energy -2943.59505882 Eh
One Electron Energy -4997.62518539 Eh
Two Electron Energy 2054.03012657 Eh
Potential Energy -2763.48173744 Eh
Kinetic Energy 1379.63538126 Eh
Virial Ratio 2.00305224
Dispersion correction -0.014914483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.01125 6.02568 1.01443
y 7.44331 -4.46140 2.98191
z 0.05562 0.30102 0.35663
μ [Debye] 8.05715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84635617 Eh
Final Single Point Energy -1383.86127066
Nuclear Repulsion 1559.74870265 Eh
Dispersion correction -0.014914483 Eh

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