## O3-, ozone anion

 O3 \ O1 - O2
The ion charge is -1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

O1 charge=-0.017
O2 charge=-0.491
O3 charge=-0.490
with a dipole moment of 0.96326 Debye

## Bond Lengths:

between O1 and O2: distance=1.392 ang___ between O1 and O3: distance=1.392 ang___
between O2 and O3: distance=2.355 ang___

## Bond Angles:

for O3-O1-O2: angle=115.5 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.902___ between O1 and O3: order=0.905___
between O2 and O3: order=0.062___

## 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. 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 O1-O2 with 0.9970 electrons
__has 66.33% O 1 character in a s0.82 p3 hybrid
__has 33.67% O 2 character in a s0.25 p3 hybrid

2. A bonding orbital for O1-O3 with 0.9970 electrons
__has 66.27% O 1 character in a s0.82 p3 hybrid
__has 33.73% O 3 character in a s0.25 p3 hybrid

6. A lone pair orbital for O1 with 0.9991 electrons

7. A lone pair orbital for O1 with 0.9982 electrons
__made from a p-pi orbital ( 99.99% p)

8. A lone pair orbital for O2 with 0.9996 electrons

9. A lone pair orbital for O2 with 0.9988 electrons
__made from a p-pi orbital ( 99.99% p)

10. A lone pair orbital for O2 with 0.9883 electrons
__made from a s0.43 p3 hybrid

11. A lone pair orbital for O3 with 0.9996 electrons

12. A lone pair orbital for O3 with 0.9988 electrons
__made from a p-pi orbital ( 99.99% p)

13. A lone pair orbital for O3 with 0.9884 electrons
__made from a s0.43 p3 hybrid

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

#### Up Electrons

1. A bonding orbital for O1-O2 with 0.9973 electrons
__has 58.40% O 1 character in a s0.82 p3 hybrid
__has 41.60% O 2 character in a s0.35 p3 hybrid

2. A bonding orbital for O1-O3 with 0.9973 electrons
__has 58.37% O 1 character in a s0.82 p3 hybrid
__has 41.63% O 3 character in a s0.35 p3 hybrid

6. A lone pair orbital for O1 with 0.9987 electrons

7. A lone pair orbital for O1 with 0.3729 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

8. A lone pair orbital for O2 with 0.9993 electrons

9. A lone pair orbital for O2 with 0.9859 electrons
__made from a s0.28 p3 hybrid

10. A lone pair orbital for O2 with 0.8136 electrons
__made from a p-pi orbital ( 99.95% p)

11. A lone pair orbital for O3 with 0.9993 electrons

12. A lone pair orbital for O3 with 0.9859 electrons
__made from a s0.28 p3 hybrid

13. A lone pair orbital for O3 with 0.8117 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: O 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 the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 72, for O1-O3 is 26.6 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the second lone pair acceptor orbital, 7, for O1 is 491. kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 71, for O1-O2 is 26.6 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the second lone pair acceptor orbital, 7, for O1 is 499. 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.

17 ----- 13.49
16 ----- 13.22

15 ----- 7.737

14 ----- 5.942

13 -^--- 1.656

12 -^-v- 0.361

11 -^-v- 0.258

10 -^-v- -0.517

9 -^-v- -4.917 8 -^-v- -4.925

7 -^-v- -5.691

6 -^-v- -11.26

5 -^-v- -16.94

4 -^-v- -22.68

3 -^-v- -500.2 2 -^-v- -500.2

1 -^-v- -503.9

## 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 = -225.6188885705 Hartrees