## NO2- triplet*

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

## Atomic Charges and Dipole Moment

N1 charge=-0.118
O2 charge=-0.440
O3 charge=-0.440
with a dipole moment of 0.21051 Debye

## Bond Lengths:

between N1 and O2: distance=1.322 ang___ between N1 and O3: distance=1.322 ang___

## Bond Angles:

for O3-N1-O2: angle=129.3 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.163___ between N1 and O3: order=1.163___

## 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 0.9971 electrons
__has 47.49% N 1 character in a sp2.84 hybrid
__has 52.51% O 2 character in a s0.66 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9971 electrons
__has 47.49% N 1 character in a sp2.84 hybrid
__has 52.51% O 3 character in a s0.66 p3 hybrid

6. A lone pair orbital for N1 with 0.9970 electrons

7. A lone pair orbital for N1 with 0.9949 electrons
__made from a p-pi orbital (100.00% p)

8. A lone pair orbital for O2 with 0.9979 electrons

9. A lone pair orbital for O2 with 0.9974 electrons
__made from a p-pi orbital ( 99.98% p)

10. A lone pair orbital for O2 with 0.9767 electrons
__made from a s0.40 p3 hybrid

11. A lone pair orbital for O3 with 0.9979 electrons

12. A lone pair orbital for O3 with 0.9974 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for O3 with 0.9767 electrons
__made from a s0.40 p3 hybrid

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

#### Up Electrons

1. A bonding orbital for N1-O2 with 0.9954 electrons
__has 53.51% N 1 character in a sp1.01 hybrid
__has 46.49% O 2 character in a s0.49 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9954 electrons
__has 53.51% N 1 character in a sp1.01 hybrid
__has 46.49% O 3 character in a s0.49 p3 hybrid

6. A lone pair orbital for N1 with 0.3204 electrons
__made from a s0.05 p3 hybrid

7. A lone pair orbital for N1 with 0.2692 electrons
__made from a p-pi orbital ( 99.81% p 0.19% d)

8. A lone pair orbital for O2 with 0.9924 electrons

9. A lone pair orbital for O2 with 0.8641 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

10. A lone pair orbital for O2 with 0.8340 electrons
__made from a s0.30 p3 hybrid

11. A lone pair orbital for O3 with 0.9924 electrons

12. A lone pair orbital for O3 with 0.8641 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

13. A lone pair orbital for O3 with 0.8340 electrons
__made from a s0.30 p3 hybrid

-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 lone pair acceptor orbital, 6, for N1 is 23.6 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-O3 with the lone pair acceptor orbital, 6, for N1 is 23.6 kJ/mol.

The interaction of lone pair donor orbital, 6, for N1 with the antibonding acceptor orbital, 71, for N1-O2 is 30.5 kJ/mol.

The interaction of lone pair donor orbital, 6, for N1 with the antibonding acceptor orbital, 72, for N1-O3 is 30.5 kJ/mol.

The interaction of lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 72, for N1-O3 is 21.5 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 333. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the lone pair acceptor orbital, 6, for N1 is 532. kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 71, for N1-O2 is 21.5 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 332. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the lone pair acceptor orbital, 6, for N1 is 532. 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 ----- 12.96
16 ----- 12.76

15 ----- 10.40

14 ----- 8.904

13 -^--- 3.653

12 -^--- 1.048

11 -^-v- -0.476

10 -^-v- -0.724

9 -^-v- -4.243
8 -^-v- -4.318

7 -^-v- -5.227

6 -^-v- -8.510

5 -^-v- -17.86

4 -^-v- -20.99

3 -^-v- -373.4

2 -^-v- -500.3 1 -^-v- -500.3

## 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 = -205.1769747946 Hartrees

* See NO2- for the lower energy singlet state.