## NO2O-

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

## Atomic Charges and Dipole Moment

N1 charge=-0.044
O2 charge= 0.029
O3 charge=-0.383
O4 charge=-0.600
with a dipole moment of 1.71436 Debye

## Bond Lengths:

between N1 and O2: distance=1.453 ang___ between N1 and O3: distance=1.248 ang___
between N1 and O4: distance=2.394 ang___ between O2 and O4: distance=1.392 ang___

## Bond Angles:

for O3-N1-O2: angle=109.0 deg___ for O4-O2-N1: angle=114.6 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=0.943___ between N1 and O3: order=1.529___
between N1 and O4: order=0.089___ between O2 and O4: order=0.544___

## 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 N1-O2 with 1.9907 electrons
__has 44.76% N 1 character in a s0.56 p3 hybrid
__has 55.24% O 2 character in a s0.52 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9993 electrons
__has 30.84% N 1 character in a p-pi orbital ( 99.47% p 0.53% d)
__has 69.16% O 3 character in a p-pi orbital ( 99.84% p 0.16% d)

3. A bonding orbital for N1-O3 with 1.9943 electrons
__has 44.50% N 1 character in a sp2.72 hybrid
__has 55.50% O 3 character in a sp2.96 hybrid

4. A bonding orbital for O2-O4 with 1.9902 electrons
__has 64.65% O 2 character in a s0.92 p3 hybrid
__has 35.35% O 4 character in a s0.28 p3 hybrid

9. A lone pair orbital for N1 with 1.9965 electrons

10. A lone pair orbital for O2 with 1.9961 electrons

11. A lone pair orbital for O2 with 1.8419 electrons
__made from a p-pi orbital ( 99.97% p)

12. A lone pair orbital for O3 with 1.9948 electrons

13. A lone pair orbital for O3 with 1.9311 electrons

14. A lone pair orbital for O4 with 1.9987 electrons

15. A lone pair orbital for O4 with 1.9785 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for O4 with 1.9550 electrons
__made from a s0.22 p3 hybrid

94. A antibonding orbital for N1-O3 with 0.1704 electrons
__has 69.16% N 1 character in a p-pi orbital ( 99.47% p 0.53% d)
__has 30.84% O 3 character in a p-pi orbital ( 99.84% p 0.16% d)

-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 the second lone pair donor orbital, 11, for O2 with the antibonding acceptor orbital, 94, for N1-O3 is 228. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 93, for N1-O2 is 132. kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 93, for N1-O2 is 78.4 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.

20 ----- 9.781

19 ----- 7.414

18 ----- 6.128

17 ----- 2.518

16 -^-v- 0.840

15 -^-v- 0.609

14 -^-v- -1.001

13 -^-v- -3.438
12 -^-v- -3.534

11 -^-v- -5.733

10 -^-v- -5.895

9 -^-v- -6.800

8 -^-v- -9.624

7 -^-v- -14.61

6 -^-v- -21.12

5 -^-v- -23.39

4 -^-v- -374.9

3 -^-v- -500.1

2 -^-v- -501.7

1 -^-v- -503.5

## 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 = -280.4134431318 Hartrees