O3 \ N1 - O2 / O4
The ion charge is -1. The multiplicity is 3.

## Atomic Charges and Dipole Moment

N1 charge= 0.168
O2 charge=-0.390
O3 charge=-0.387
O4 charge=-0.390
with a dipole moment of 0.33097 Debye

## Bond Lengths:

between N1 and O2: distance=1.343 ang___ between N1 and O3: distance=1.342 ang___
between N1 and O4: distance=1.343 ang___ between O2 and O3: distance=2.255 ang___
between O2 and O4: distance=2.255 ang___ between O3 and O4: distance=2.254 ang___

## Bond Angles:

for O3-N1-O2: angle=114.2 deg___ for O4-N1-O2: angle=114.1 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.096___ between N1 and O3: order=1.097___
between N1 and O4: order=1.097___ between O2 and O3: order=0.104___
between O2 and O4: order=0.103___ between O3 and O4: order=0.104___

## 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 N1-O2 with 0.9968 electrons
__has 49.39% N 1 character in a sp2.91 hybrid
__has 50.61% O 2 character in a s0.56 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9969 electrons
__has 49.35% N 1 character in a sp2.90 hybrid
__has 50.65% O 3 character in a s0.56 p3 hybrid

3. A bonding orbital for N1-O4 with 0.9968 electrons
__has 49.39% N 1 character in a sp2.91 hybrid
__has 50.61% O 4 character in a s0.56 p3 hybrid

8. A lone pair orbital for N1 with 0.9954 electrons
__made from a s0.96 p3 hybrid

9. A lone pair orbital for O2 with 0.9981 electrons

10. A lone pair orbital for O2 with 0.9881 electrons
__made from a s0.96 p3 hybrid

11. A lone pair orbital for O2 with 0.9804 electrons
__made from a p-pi orbital ( 99.97% p)

12. A lone pair orbital for O3 with 0.9981 electrons

13. A lone pair orbital for O3 with 0.9881 electrons
__made from a s0.96 p3 hybrid

14. A lone pair orbital for O3 with 0.9803 electrons
__made from a p-pi orbital ( 99.97% p)

15. A lone pair orbital for O4 with 0.9981 electrons

16. A lone pair orbital for O4 with 0.9881 electrons
__made from a s0.96 p3 hybrid

17. A lone pair orbital for O4 with 0.9804 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: N 1 O 2 O 3 O 4 -

#### Up Electrons

1. A bonding orbital for N1-O2 with 0.9948 electrons
__has 50.43% N 1 character in a sp2.00 hybrid
__has 49.57% O 2 character in a s0.60 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9949 electrons
__has 50.38% N 1 character in a sp2.00 hybrid
__has 49.62% O 3 character in a s0.60 p3 hybrid

3. A bonding orbital for N1-O4 with 0.9964 electrons
__has 50.46% N 1 character in a sp2.00 hybrid
__has 49.54% O 4 character in a s0.61 p3 hybrid

4. A bonding orbital for O2-O3 with 0.9497 electrons
__has 50.10% O 2 character in a p3 hybrid
__has 49.90% O 3 character in a p3 hybrid

9. A lone pair orbital for N1 with 0.3257 electrons

10. A lone pair orbital for O2 with 0.9939 electrons

11. A lone pair orbital for O2 with 0.8892 electrons
__made from a s0.05 p3 hybrid

12. A lone pair orbital for O3 with 0.9939 electrons

13. A lone pair orbital for O3 with 0.8886 electrons
__made from a s0.05 p3 hybrid

14. A lone pair orbital for O4 with 0.9940 electrons

15. A lone pair orbital for O4 with 0.8890 electrons
__made from a s0.05 p3 hybrid

16. A lone pair orbital for O4 with 0.6256 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

96. A antibonding orbital for O2-O3 with 0.2969 electrons
__has 49.90% O 2 character in a p3 hybrid
__has 50.10% O 3 character in a p3 hybrid

-With core pairs on: N 1 O 2 O 3 O 4 -

#### 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, 4, for O2-O3 with the antibonding acceptor orbital, 95, for N1-O4 is 75.6 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the lone pair acceptor orbital, 9, for N1 is 302. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the lone pair acceptor orbital, 9, for N1 is 304. kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the lone pair acceptor orbital, 9, for N1 is 302. kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 93, for N1-O2 is 33.1 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 94, for N1-O3 is 33.1 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 96, for O2-O3 is 401. 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.

21 ----- 12.23

20 ----- 9.315 19 ----- 9.295

18 ----- 7.969

17 -^--- 1.720

16 -^--- -0.872

15 -^-v- -1.366
14 -^-v- -1.378

13 -^-v- -2.526
12 -^-v- -2.539

11 -^-v- -6.334

10 -^-v- -6.686
9 -^-v- -6.698

8 -^-v- -9.557

7 -^-v- -18.69 6 -^-v- -18.70

5 -^-v- -23.63

4 -^-v- -376.5

3 -^-v- -501.4
2 -^-v- -501.4 1 -^-v- -501.4

## 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 = -280.4016600461 Hartrees