O3 = N = O2
The ion charge is 2. The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge= 0.739
O2 charge= 0.630
O3 charge= 0.630
with a dipole moment of 0.00016 Debye

## Bond Lengths:

between N1 and O2: distance=1.167 ang___ between N1 and O3: distance=1.167 ang___
between O2 and O3: distance=2.334 ang___

## Bond Angles:

for O3-N1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.587___ between N1 and O3: order=1.587___
between O2 and O3: order=0.251___

## 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.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for N1-O2 with 0.9996 electrons
__has 49.32% N 1 character in a sp1.00 hybrid
__has 50.68% O 2 character in a s0.69 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9996 electrons
__has 49.32% N 1 character in a sp1.00 hybrid
__has 50.68% O 3 character in a s0.69 p3 hybrid

6. A lone pair orbital for N1 with 0.3465 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for N1 with 0.2551 electrons
__made from a p-pi orbital (100.00% p)

8. A lone pair orbital for O2 with 0.9910 electrons

9. A lone pair orbital for O2 with 0.8706 electrons
__made from a p-pi orbital ( 99.73% p 0.27% d)

10. A lone pair orbital for O2 with 0.8243 electrons
__made from a p-pi orbital ( 99.70% p 0.30% d)

11. A lone pair orbital for O3 with 0.9910 electrons

12. A lone pair orbital for O3 with 0.8706 electrons
__made from a p-pi orbital ( 99.73% p 0.27% d)

13. A lone pair orbital for O3 with 0.8243 electrons
__made from a p-pi orbital ( 99.70% p 0.30% d)

-With core pairs on: N 1 O 2 O 3 -

#### Up Electrons

1. A bonding orbital for N1-O2 with 0.9987 electrons
__has 56.03% N 1 character in a sp1.00 hybrid
__has 43.97% O 2 character in a s0.72 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9987 electrons
__has 56.03% N 1 character in a sp1.00 hybrid
__has 43.97% O 3 character in a s0.72 p3 hybrid

6. A lone pair orbital for N1 with 0.8283 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for N1 with 0.5258 electrons
__made from a p-pi orbital (100.00% p)

8. A lone pair orbital for O2 with 0.9893 electrons

9. A lone pair orbital for O2 with 0.7335 electrons
__made from a p-pi orbital ( 99.67% p 0.33% d)

11. A lone pair orbital for O3 with 0.9893 electrons

12. A lone pair orbital for O3 with 0.7335 electrons
__made from a p-pi orbital ( 99.67% p 0.33% d)

-With core pairs on: N 1 O 2 O 3 -

#### 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 lone pair donor orbital, 6, for N1 with the third lone pair acceptor orbital, 10, for O2 is 284. kJ/mol.

The interaction of lone pair donor orbital, 6, for N1 with the third lone pair acceptor orbital, 13, for O3 is 284. kJ/mol.

The interaction of lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 72, for N1-O3 is 38.9 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the second lone pair acceptor orbital, 7, for N1 is 4017 kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 71, for N1-O2 is 38.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the second lone pair acceptor orbital, 7, for N1 is 4018 kJ/mol.

## 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. Only the spin up electron orbital energies are given.

15 ----- -8.465

14 ----- -20.47

13 ----- -23.76

12 ----- -24.42

11 -^--- -30.52

10 -^-v- -31.60

9 -^-v- -34.76

8 -^-v- -35.11

7 -^-v- -35.75

6 -^-v- -36.55

5 -^-v- -52.01

4 -^-v- -54.22

3 -^-v- -406.0

2 -^-v- -533.6 1 -^-v- -533.6

## 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 = -203.9187075971 Hartrees