AL1 - BE2
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

AL1 charge= 0.257
BE2 charge= 0.044
CL3 charge=-0.301
with a dipole moment of 2.54493 Debye

Bond Lengths:

between AL1 and BE2: distance=2.948 ang___ between AL1 and CL3: distance=2.184 ang___

Bond Angles:

for CL3-AL1-BE2: angle=100.1 deg___

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Bond Orders (Mulliken):

between AL1 and BE2: order=0.217___ between AL1 and CL3: order=0.564___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Al1-Be2 with 1.9990 electrons
__has 5.83% Al 1 character in a p3 hybrid
__has 94.17% Be 2 character in a s orbital

2. A bonding orbital for Al1-Cl3 with 1.9978 electrons
__has 9.07% Al 1 character in a s0.38 p3 d0.13 hybrid
__has 90.93% Cl 3 character in a sp2.21 hybrid

14. A lone pair orbital for Al1 with 1.9813 electrons
__made from a sp0.07 hybrid

16. A lone pair orbital for Cl3 with 1.9938 electrons
__made from a sp0.44 hybrid

17. A lone pair orbital for Cl3 with 1.9594 electrons
__made from a p3 hybrid

18. A lone pair orbital for Cl3 with 1.9521 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Be 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 17, for Cl3 with the antibonding acceptor orbital, 85, for Al1-Be2 is 45.3 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for Cl3 with the second lone pair acceptor orbital, 15, for Al1 is 71.2 kJ/mol.

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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.

21 ----- -0.517

20 ----- -1.501

19 ----- -2.753
18 ----- -2.824

17 -^-v- -5.363

16 -^-v- -6.954

15 -^-v- -7.738
14 -^-v- -7.814

13 -^-v- -9.886

12 -^-v- -19.58

11 -^-v- -69.66

10 -^-v- -69.78
9 -^-v- -69.85

8 -^-v- -105.6

7 -^-v- -106.9

6 -^-v- -189.5 5 -^-v- -189.5
4 -^-v- -189.5

3 -^-v- -247.8

2 -^-v- -1501.

1 -^-v- -2728.

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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 = -717.4092206861 Hartrees

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