## NO2

 O3 \\ N1 = O2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge= 0.214
O2 charge=-0.107
O3 charge=-0.107
with a dipole moment of 0.25370 Debye

## Bond Lengths:

between N1 and O2: distance=1.218 ang___ between N1 and O3: distance=1.218 ang___
between O2 and O3: distance=2.236 ang___

## Bond Angles:

for O3-N1-O2: angle=133.3 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.614___ between N1 and O3: order=1.614___
between O2 and O3: order=0.149___

## 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 0.9986 electrons
__has 46.79% N 1 character in a sp2.20 hybrid
__has 53.21% O 2 character in a s0.93 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9986 electrons
__has 46.80% N 1 character in a sp2.20 hybrid
__has 53.20% O 3 character in a s0.93 p3 hybrid

6. A lone pair orbital for N1 with 0.9952 electrons

7. A lone pair orbital for N1 with 0.4515 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

8. A lone pair orbital for O2 with 0.9969 electrons

9. A lone pair orbital for O2 with 0.9747 electrons
__made from a s0.37 p3 hybrid

10. A lone pair orbital for O2 with 0.7718 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)

11. A lone pair orbital for O3 with 0.9969 electrons

12. A lone pair orbital for O3 with 0.9747 electrons
__made from a s0.37 p3 hybrid

13. A lone pair orbital for O3 with 0.7720 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)

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

#### Up Electrons

1. A bonding orbital for N1-O2 with 0.9975 electrons
__has 53.69% N 1 character in a sp1.02 hybrid
__has 46.31% O 2 character in a s0.63 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9975 electrons
__has 53.70% N 1 character in a sp1.02 hybrid
__has 46.30% O 3 character in a s0.63 p3 hybrid

6. A lone pair orbital for N1 with 0.4173 electrons
__made from a p-pi orbital ( 99.79% p 0.21% d)

7. A lone pair orbital for N1 with 0.4063 electrons

8. A lone pair orbital for O2 with 0.9913 electrons

9. A lone pair orbital for O2 with 0.7894 electrons
__made from a s0.25 p3 hybrid

10. A lone pair orbital for O2 with 0.7891 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)

11. A lone pair orbital for O3 with 0.9913 electrons

12. A lone pair orbital for O3 with 0.7894 electrons
__made from a s0.25 p3 hybrid

13. A lone pair orbital for O3 with 0.7892 electrons
__made from a p-pi orbital ( 99.84% p 0.16% 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 bonding donor orbital, 1, for N1-O2 with the second lone pair acceptor orbital, 7, for N1 is 31.6 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-O3 with the second lone pair acceptor orbital, 7, for N1 is 31.6 kJ/mol.

The interaction of the second lone pair donor orbital, 7, for N1 with the antibonding acceptor orbital, 71, for N1-O2 is 40.5 kJ/mol.

The interaction of the second lone pair donor orbital, 7, for N1 with the antibonding acceptor orbital, 72, for N1-O3 is 40.6 kJ/mol.

The interaction of lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 72, for N1-O3 is 26.6 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 978. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the lone pair acceptor orbital, 6, for N1 is 861. kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 71, for N1-O2 is 26.6 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 978. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the lone pair acceptor orbital, 6, for N1 is 860. 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.

16 ----- 5.995

15 ----- 4.816

14 ----- 3.114

13 ----- -4.081

12 -^--- -6.692

11 -^-v- -9.186
10 -^-v- -9.621

9 -^-v- -14.03
8 -^-v- -14.19 7 -^-v- -14.23

6 -^-v- -16.58

5 -^-v- -28.46

4 -^-v- -32.14

3 -^-v- -383.8

2 -^-v- -509.6 1 -^-v- -509.6

## 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 = -205.1750973280 Hartrees