GaF

GA1 - F2
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

GA1 charge= 0.337
F2 charge=-0.337
with a dipole moment of 2.82128 Debye

Bond Lengths:

between GA1 and F2: distance=1.862 ang___

Bond Orders (Mulliken):

between GA1 and F2: order=0.521___

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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

16. A lone pair orbital for Ga1 with 1.9981 electrons
__made from a sp0.06 hybrid

20. A lone pair orbital for F2 with 1.9994 electrons
__made from a sp0.25 hybrid

21. A lone pair orbital for F2 with 1.9851 electrons
__made from a p-pi orbital ( 99.95% p)

22. A lone pair orbital for F2 with 1.9851 electrons
__made from a p-pi orbital ( 99.95% p)

23. A lone pair orbital for F2 with 1.9168 electrons
__made from a s0.75 p3 hybrid

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

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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.

24 ----- 2.749


23 ----- -0.435


22 ----- -2.500 21 ----- -2.501


20 -^-v- -7.157


19 -^-v- -8.461 18 -^-v- -8.467


17 -^-v- -10.67


16 -^-v- -21.21

15 -^-v- -21.32 14 -^-v- -21.32

13 -^-v- -21.45 12 -^-v- -21.45


11 -^-v- -26.94


10 -^-v- -99.47

9 -^-v- -99.65 8 -^-v- -99.65


7 -^-v- -144.7


6 -^-v- -653.9


5 -^-v- -1095.
4 -^-v- -1095. 3 -^-v- -1095.


2 -^-v- -1233.


1 -^-v- -10076

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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 = -2024.6819597855 Hartrees

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