O3
\
O1 - O2
Tell me about atomic charges, the dipole moment, bond lengths, angles, bond orders,
or molecular orbital energies.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

O1 charge= 0.225
O2 charge=-0.113
O3 charge=-0.112
with a dipole moment of 0.58599 Debye

Bond Lengths:

between O1 and O2: distance=1.293 ang___ between O1 and O3: distance=1.293 ang___
between O2 and O3: distance=2.214 ang___

Bond Angles:

for O3-O1-O2: angle=117.7 deg___

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Bond Orders (Mulliken):

between O1 and O2: order=1.228___ between O1 and O3: order=1.229___
between O2 and O3: order=0.398___

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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

1. A bonding orbital for O1-O2 with 1.9954 electrons
__has 60.78% O 1 character in a s0.95 p3 hybrid
__has 39.22% O 2 character in a p3 hybrid

2. A bonding orbital for O1-O3 with 1.9985 electrons
__has 44.41% O 1 character in a p-pi orbital ( 99.81% p)
__has 55.59% O 3 character in a p-pi orbital ( 99.85% p)

3. A bonding orbital for O1-O3 with 1.9954 electrons
__has 60.76% O 1 character in a s0.95 p3 hybrid
__has 39.24% O 3 character in a p3 hybrid

7. A lone pair orbital for O1 with 1.9974 electrons
__made from a sp0.89 hybrid

8. A lone pair orbital for O2 with 1.9988 electrons
__made from a s orbital

9. A lone pair orbital for O2 with 1.9682 electrons
__made from a p3 hybrid

10. A lone pair orbital for O2 with 1.3836 electrons
__made from a p-pi orbital ( 99.89% p)

11. A lone pair orbital for O3 with 1.9988 electrons
__made from a s orbital

12. A lone pair orbital for O3 with 1.9682 electrons
__made from a p3 hybrid

71. A antibonding orbital for O1-O3 with 0.6110 electrons
__has 55.59% O 1 character in a p-pi orbital ( 99.81% p)
__has 44.41% O 3 character in a p-pi orbital ( 99.85% p)

-With core pairs on: O 1 O 2 O 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 bonding donor orbital, 2, for O1-O3 with the third lone pair acceptor orbital, 10, for O2 is 65.3 kJ/mol.

The interaction of bonding donor orbital, 2, for O1-O3 with the antibonding acceptor orbital, 71, for O1-O3 is 35.6 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the second antibonding acceptor orbital, 72, for O1-O3 is 66.4 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 71, for O1-O3 is 1394 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 70, for O1-O2 is 66.4 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.

16 ----- 6.847

15 ----- 1.491


14 ----- -0.669


13 ----- -6.556

12 -^-v- -8.113
11 -^-v- -8.280

10 -^-v- -9.397

9 -^-v- -14.47
8 -^-v- -14.83
7 -^-v- -14.97

6 -^-v- -19.32

5 -^-v- -27.38

4 -^-v- -34.05


3 -^-v- -509.8 2 -^-v- -509.8 1 -^-v- -514.4

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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 = -225.5359618283 Hartrees

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