AlF

 F1 - AL2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

F1 charge=-0.345
AL2 charge= 0.345
with a dipole moment of 1.83028 Debye

Bond Lengths:

between F1 and AL2: distance=1.729 ang___

Bond Orders (Mulliken):

between F1 and AL2: order=0.519___

Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

7. A lone pair orbital for F1 with 1.9976 electrons

8. A lone pair orbital for F1 with 1.9800 electrons
__made from a p-pi orbital ( 99.98% p)

9. A lone pair orbital for F1 with 1.9800 electrons
__made from a p-pi orbital ( 99.98% p)

10. A lone pair orbital for F1 with 1.9253 electrons

11. A lone pair orbital for Al2 with 1.9963 electrons

-With core pairs on: F 1 Al 2 Al 2 Al 2 Al 2 Al 2 -

Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

15 ----- 2.732

14 ----- -0.296

13 ----- -2.251 12 ----- -2.253

11 -^-v- -6.401

10 -^-v- -9.254 9 -^-v- -9.255

8 -^-v- -10.73

7 -^-v- -27.62

6 -^-v- -69.63

5 -^-v- -69.82 4 -^-v- -69.82

3 -^-v- -106.9

2 -^-v- -654.4

1 -^-v- -1500.

Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -342.3903964246 Hartrees