## HO2->O- ion, hydroperoxyl anion oxide

 H3 | O4 - O1 - O2
The ion charge is -1.

## Atomic Charges and Dipole Moment

O1 charge=-0.117
O2 charge=-0.629
H3 charge= 0.379
O4 charge=-0.632
with a dipole moment of 5.55240 Debye

## Bond Lengths:

between O1 and O2: distance=1.521 ang___ between O1 and H3: distance=0.974 ang___
between O1 and O4: distance=1.526 ang___

## Bond Angles:

for H3-O1-O2: angle=95.86 deg___ for O4-O1-O2: angle=119.4 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.547___ between O1 and H3: order=0.890___
between O1 and O4: order=0.545___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-O2 with 1.9929 electrons
__has 71.04% O 1 character in a s0.76 p3 hybrid
__has 28.96% O 2 character in a s0.15 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9980 electrons
__has 74.04% O 1 character in a s0.73 p3 hybrid
__has 25.96% H 3 character in a s orbital

3. A bonding orbital for O1-O4 with 1.9928 electrons
__has 71.25% O 1 character in a s0.75 p3 hybrid
__has 28.75% O 4 character in a s0.14 p3 hybrid

7. A lone pair orbital for O1 with 1.9983 electrons

8. A lone pair orbital for O2 with 1.9992 electrons

9. A lone pair orbital for O2 with 1.9972 electrons
__made from a s0.12 p3 hybrid

10. A lone pair orbital for O2 with 1.9818 electrons
__made from a s0.45 p3 hybrid

11. A lone pair orbital for O4 with 1.9992 electrons

12. A lone pair orbital for O4 with 1.9974 electrons
__made from a s0.11 p3 hybrid

13. A lone pair orbital for O4 with 1.9823 electrons
__made from a s0.47 p3 hybrid

-With core pairs on: O 1 O 2 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 third lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 78, for O1-O4 is 30.8 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O4 with the antibonding acceptor orbital, 76, for O1-O2 is 30.0 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.

17 ----- 12.99

16 ----- 5.916
15 ----- 5.464

14 ----- 3.744

13 -^-v- 1.266

12 -^-v- 0.708

11 -^-v- 0.477
10 -^-v- 0.440

9 -^-v- -4.732

8 -^-v- -5.386

7 -^-v- -7.422

6 -^-v- -12.93

5 -^-v- -15.58

4 -^-v- -22.28

3 -^-v- -499.5
2 -^-v- -499.5

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 = -226.1676729029 Hartrees