## NOO-, nitric oxide peroxide

 N3 \\ O1 - O2
The ion charge is -1.

## Atomic Charges and Dipole Moment

O1 charge= 0.093
O2 charge=-0.694
N3 charge=-0.398
with a dipole moment of 2.32442 Debye

## Bond Lengths:

between O1 and O2: distance=1.634 ang___ between O1 and N3: distance=1.206 ang___
between O2 and N3: distance=2.491 ang___

## Bond Angles:

for N3-O1-O2: angle=121.8 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.473___ between O1 and N3: order=1.402___
between O2 and N3: order=0.152___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-O2 with 1.9887 electrons
__has 72.87% O 1 character in a s0.53 p3 hybrid
__has 27.13% O 2 character in a s0.09 p3 hybrid

2. A bonding orbital for O1-N3 with 1.9993 electrons
__has 76.19% O 1 character in a p-pi orbital ( 99.83% p 0.17% d)
__has 23.81% N 3 character in a p-pi orbital ( 99.32% p 0.68% d)

3. A bonding orbital for O1-N3 with 1.9979 electrons
__has 62.26% O 1 character in a sp1.88 hybrid
__has 37.74% N 3 character in a s0.96 p3 hybrid

7. A lone pair orbital for O1 with 1.9932 electrons

8. A lone pair orbital for O2 with 1.9991 electrons

9. A lone pair orbital for O2 with 1.9927 electrons

10. A lone pair orbital for O2 with 1.9843 electrons
__made from a p-pi orbital (100.00% p)

11. A lone pair orbital for N3 with 1.9963 electrons

12. A lone pair orbital for N3 with 1.8876 electrons
__made from a s0.07 p3 hybrid

70. A antibonding orbital for O1-O2 with 0.1024 electrons
__has 27.13% O 1 character in a s0.53 p3 hybrid
__has 72.87% O 2 character in a s0.09 p3 hybrid

-With core pairs on: O 1 O 2 N 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 second antibonding acceptor orbital, 72, for O1-N3 is 21.0 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 71, for O1-N3 is 21.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N3 with the antibonding acceptor orbital, 70, for O1-O2 is 176. 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.

16 ----- 12.34

15 ----- 9.964

14 ----- 4.701

13 ----- 2.658

12 -^-v- 1.431
11 -^-v- 1.337

10 -^-v- 0.839

9 -^-v- -4.518

8 -^-v- -5.504

7 -^-v- -5.794

6 -^-v- -9.258

5 -^-v- -14.43

4 -^-v- -23.61

3 -^-v- -372.5

2 -^-v- -498.6

1 -^-v- -504.4

## 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 = -205.1248302797 Hartrees