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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Al1-O2 with 2.0000 electrons
11. A lone pair orbital for O2 with 1.9669 electrons
12. A lone pair orbital for O2 with 1.9470 electrons
13. A lone pair orbital for O2 with 1.9470 electrons
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 O 2 -
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14 ----- -6.008
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Total electronic energy = -317.2913617311 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
AL1 charge= 1.544
O2 charge=-0.544
with a dipole moment of 6.97500 Debye
Bond Lengths:
between AL1 and O2: distance=1.625 ang___
Bond Orders (Mulliken):
between AL1 and O2: order=1.762___
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
__has 42.85% Al 1 character in a s orbital
__has 57.15% O 2 character in a s0.05 p3 hybrid
__made from a s orbital
__made from a p-pi orbital ( 99.93% p 0.07% d)
__made from a p-pi orbital ( 99.93% p 0.07% d)
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.
13 ----- -8.939 12 ----- -8.940
11 ----- -13.93
10 -^-v- -14.17 9 -^-v- -14.17
8 -^-v- -16.55
7 -^-v- -29.28
6 -^-v- -79.53
5 -^-v- -79.65 4 -^-v- -79.65
3 -^-v- -116.8
2 -^-v- -513.8
1 -^-v- -1510.
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.