## [H2O...NO2]- from attempts at -O(HO)NH->O

 H3 - O2 | O4 - N1 H6 | O5
The ion charge is -1.

## Atomic Charges and Dipole Moment

N1 charge= 0.487
O2 charge=-0.780
H3 charge= 0.091
O4 charge=-0.572
O5 charge=-0.572
H6 charge= 0.346
with a dipole moment of 2.95319 Debye

## Bond Lengths:

between N1 and H3: distance=1.728 ang___ between N1 and O4: distance=1.275 ang___
between N1 and O5: distance=1.282 ang___ between O2 and H3: distance=1.029 ang___
between O2 and H6: distance=0.973 ang___ between O4 and O5: distance=2.185 ang___

## Bond Angles:

for H3-N1-O2: angle=3.907 deg___ for O4-N1-O2: angle=133.3 deg___
for O5-N1-O2: angle=109.1 deg___ for H6-O2-N1: angle=95.31 deg___

## Bond Orders (Mulliken):

between N1 and H3: order=0.097___ between N1 and O4: order=1.332___
between N1 and O5: order=1.378___ between O2 and H3: order=0.741___
between O2 and H6: order=0.908___ between O4 and O5: order=-0.077___

## 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-O4 with 1.9982 electrons
__has 26.07% N 1 character in a p-pi orbital ( 99.54% p 0.46% d)
__has 73.93% O 4 character in a p-pi orbital ( 99.89% p 0.11% d)

2. A bonding orbital for N1-O4 with 1.9957 electrons
__has 46.65% N 1 character in a sp2.65 hybrid
__has 53.35% O 4 character in a s0.90 p3 hybrid

3. A bonding orbital for N1-O5 with 1.9952 electrons
__has 46.58% N 1 character in a sp2.75 hybrid
__has 53.42% O 5 character in a s0.87 p3 hybrid

4. A bonding orbital for O2-H3 with 1.9975 electrons
__has 78.00% O 2 character in a sp2.64 hybrid
__has 22.00% H 3 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9991 electrons
__has 72.15% O 2 character in a s0.81 p3 hybrid
__has 27.85% H 6 character in a s orbital

10. A lone pair orbital for N1 with 1.9293 electrons

11. A lone pair orbital for O2 with 1.9978 electrons
__made from a p-pi orbital ( 99.95% p)

12. A lone pair orbital for O2 with 1.9975 electrons

13. A lone pair orbital for O4 with 1.9928 electrons

14. A lone pair orbital for O4 with 1.9517 electrons
__made from a s0.07 p3 hybrid

15. A lone pair orbital for O5 with 1.9936 electrons

16. A lone pair orbital for O5 with 1.9540 electrons
__made from a s0.10 p3 hybrid

17. A lone pair orbital for O5 with 1.5997 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

104. A antibonding orbital for N1-O4 with 0.3929 electrons
__has 73.93% N 1 character in a p-pi orbital ( 99.54% p 0.46% d)
__has 26.07% O 4 character in a p-pi orbital ( 99.89% p 0.11% d)

-With core pairs on: N 1 O 2 O 4 O 5 -

#### 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, 14, for O4 with the antibonding acceptor orbital, 106, for N1-O5 is 95.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O5 with the second antibonding acceptor orbital, 105, for N1-O4 is 92.5 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O5 with the antibonding acceptor orbital, 104, for N1-O4 is 813. kJ/mol.

The interaction of lone pair donor orbital, 10, for N1 with the antibonding acceptor orbital, 107, for O2-H3 is 152. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O4 with the antibonding acceptor orbital, 107, for O2-H3 is 2.80 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.

21 ----- 9.781
20 ----- 9.163

19 ----- 5.812

18 ----- 3.089

17 -^-v- 0.366

16 -^-v- -0.481

15 -^-v- -1.488

14 -^-v- -1.981

13 -^-v- -3.809

12 -^-v- -5.453

11 -^-v- -5.738

10 -^-v- -5.898

9 -^-v- -7.432

8 -^-v- -9.120

7 -^-v- -18.71

6 -^-v- -19.32

5 -^-v- -22.96

4 -^-v- -375.3

3 -^-v- -500.8
2 -^-v- -500.9
1 -^-v- -500.9

## 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 = -281.7362028757 Hartrees