## ONOOH, Peroxynitrous acid

 H3 | O1 - O2 \ N5 = O4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

O1 charge=-0.383
O2 charge=-0.065
H3 charge= 0.396
O4 charge=-0.043
N5 charge= 0.096
with a dipole moment of 1.88948 Debye

## Bond Lengths:

between O1 and O2: distance=1.443 ang___ between O1 and H3: distance=0.982 ang___
between O2 and N5: distance=1.571 ang___ between O4 and N5: distance=1.175 ang___

## Bond Angles:

for H3-O1-O2: angle=101.1 deg___ for O4-O2-O1: angle=136.1 deg___
for N5-O2-O1: angle=106.5 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.818___ between O1 and H3: order=0.869___
between O2 and N5: order=0.714___ between O4 and N5: order=1.875___

## 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 1.9931 electrons
__has 48.74% O 1 character in a s0.41 p3 hybrid
__has 51.26% O 2 character in a s0.46 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9956 electrons
__has 73.44% O 1 character in a s0.82 p3 hybrid
__has 26.56% H 3 character in a s orbital

3. A bonding orbital for O2-N5 with 1.9887 electrons
__has 62.19% O 2 character in a s0.40 p3 hybrid
__has 37.81% N 5 character in a s0.29 p3 hybrid

4. A bonding orbital for O4-N5 with 1.9996 electrons
__has 62.07% O 4 character in a p3 hybrid
__has 37.93% N 5 character in a p3 hybrid

5. A bonding orbital for O4-N5 with 1.9956 electrons
__has 57.00% O 4 character in a sp2.31 hybrid
__has 43.00% N 5 character in a sp2.46 hybrid

10. A lone pair orbital for O1 with 1.9988 electrons

11. A lone pair orbital for O1 with 1.9802 electrons

12. A lone pair orbital for O2 with 1.9984 electrons

13. A lone pair orbital for O2 with 1.9475 electrons

14. A lone pair orbital for O4 with 1.9931 electrons

15. A lone pair orbital for O4 with 1.8501 electrons

16. A lone pair orbital for N5 with 1.9973 electrons

100. A antibonding orbital for O2-N5 with 0.1540 electrons
__has 37.81% O 2 character in a s0.40 p3 hybrid
__has 62.19% N 5 character in a s0.29 p3 hybrid

-With core pairs on: O 1 O 2 O 4 N 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, 11, for O1 with the antibonding acceptor orbital, 100, for O2-N5 is 33.5 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 101, for O4-N5 is 76.1 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 100, for O2-N5 is 314. 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 ----- 0.720

19 ----- -0.984

18 ----- -1.875

17 ----- -4.439

16 -^-v- -6.869

15 -^-v- -7.899

14 -^-v- -8.726

13 -^-v- -10.96

12 -^-v- -12.13

11 -^-v- -12.92

10 -^-v- -13.31

9 -^-v- -14.51

8 -^-v- -16.95

7 -^-v- -22.64

6 -^-v- -28.57

5 -^-v- -31.47

4 -^-v- -382.5

3 -^-v- -508.8

2 -^-v- -509.5

1 -^-v- -509.7

## 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 = -280.9723899034 Hartrees