GENERAL INFO

Title: Flupyradifurone_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352876
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 1.726615
F2 C14 1.357433
F3 C14 1.354066
O4 C11 1.397265
O4 C15 1.370771
O5 C15 1.192147
N6 C10 1.441942
N6 C9 1.352016
N6 C8 1.452073
N7 C19 1.310750
N7 C17 1.323798
C8 H21 1.090563
C8 C12 1.506539
C8 H20 1.089799
C9 C11 1.508574
C9 C13 1.347673
C10 H22 1.093691
C10 C14 1.519225
C10 H23 1.091629
C11 H24 1.095161
C11 H25 1.096151
C12 C17 1.391568
C12 C16 1.389306
C13 H26 1.077557
C13 C15 1.455937
C14 H27 1.093464
C16 C18 1.383313
C16 H28 1.083829
C17 H29 1.085470
C18 H30 1.080113
C18 C19 1.387172

Total SCF energy

Value Units
Total Energy -1383.84678277 Eh
Nuclear Repulsion 1533.02646607 Eh
Electronic Energy -2916.87324884 Eh
One Electron Energy -4943.52870087 Eh
Two Electron Energy 2026.65545203 Eh
Potential Energy -2763.47170157 Eh
Kinetic Energy 1379.62491880 Eh
Virial Ratio 2.00306015
Dispersion correction -0.014411938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.74449 10.01113 1.26664
y 2.21615 0.05624 2.27240
z 2.81525 -2.43511 0.38015
μ [Debye] 6.68288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84678277 Eh
Final Single Point Energy -1383.86119471
Nuclear Repulsion 1533.02646607 Eh
Dispersion correction -0.014411938 Eh

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