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
1. A bonding orbital for O1-O2 with 1.9953 electrons
__has 60.98% O 1 character in a s0.86 p3 hybrid
__has 39.02% O 2 character in a s0.38 p3 hybrid
2. A bonding orbital for O1-O4 with 1.9985 electrons
__has 41.62% O 1 character in a p3 hybrid
__has 58.38% O 4 character in a p3 hybrid
3. A bonding orbital for O1-O4 with 1.9953 electrons
__has 60.65% O 1 character in a s0.86 p3 hybrid
__has 39.35% O 4 character in a s0.39 p3 hybrid
21. A lone pair orbital for O1 with 1.9973 electrons
__made from a sp0.79 hybrid
22. A lone pair orbital for O2 with 1.9988 electrons
__made from a sp0.24 hybrid
23. A lone pair orbital for O2 with 1.9713 electrons
__made from a s0.29 p3 hybrid
24. A lone pair orbital for O2 with 1.4241 electrons
__made from a p3 hybrid
25. A lone pair orbital for Br3 with 1.9999 electrons
__made from a sp0.18 hybrid
26. A lone pair orbital for Br3 with 1.9999 electrons
__made from a s0.10 p3 hybrid
27. A lone pair orbital for Br3 with 1.9999 electrons
__made from a s0.38 p3 hybrid
28. A lone pair orbital for Br3 with 1.9768 electrons
__made from a p3 hybrid
29. A lone pair orbital for O4 with 1.9988 electrons
__made from a sp0.24 hybrid
30. A lone pair orbital for O4 with 1.9710 electrons
__made from a s0.29 p3 hybrid
90. A antibonding orbital for O1-O4 with 0.5893 electrons
__has 58.38% O 1 character in a p3 hybrid
__has 41.62% O 4 character in a p3 hybrid
-With core pairs on: O 1 O 2 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 O 4 -
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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 bonding donor orbital, 2, for O1-O4 with
the third lone pair acceptor orbital, 24, for O2 is 56.9 kJ/mol.
The interaction of bonding donor orbital, 2, for O1-O4 with
the antibonding acceptor orbital, 90, for O1-O4 is 30.2 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O2 with
the second antibonding acceptor orbital, 91, for O1-O4 is 57.9 kJ/mol.
The interaction of the third lone pair donor orbital, 24, for O2 with
the antibonding acceptor orbital, 90, for O1-O4 is 1199 kJ/mol.
The interaction of the second lone pair donor orbital, 30, for O4 with
the antibonding acceptor orbital, 89, for O1-O2 is 58.6 kJ/mol.
The interaction of 4th lone pair donor orbital, 28, for Br3 with
the antibonding acceptor orbital, 90, for O1-O4 is 18.5 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.
34 ----- 10.62
33 ----- 6.030
32 ----- 4.205
31 ----- -1.070
30 -^-v- -1.098
29 -^-v- -1.110
28 -^-v- -1.363
27 -^-v- -2.733
26 -^-v- -2.802
25 -^-v- -3.715
24 -^-v- -8.640
23 -^-v- -8.906
22 -^-v- -9.230
21 -^-v- -12.40
20 -^-v- -14.00
19 -^-v- -21.16
18 -^-v- -27.66
17 -^-v- -61.86 16 -^-v- -61.86
15 -^-v- -61.99 14 -^-v- -61.99
13 -^-v- -62.03
12 -^-v- -165.1 11 -^-v- -165.1
10 -^-v- -165.2
9 -^-v- -222.4
8 -^-v- -503.9
7 -^-v- -503.9
6 -^-v- -508.4
5 -^-v- -1511. 4 -^-v- -1511.
3 -^-v- -1511.
2 -^-v- -1674.
1 -^-v- -13060
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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 = -2799.6339553782 Hartrees
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