## H3O+...HO• complex, water-hydroxyl radical complex

 H3 \ O4 - H1 H6 / / H5 O2
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

H1 charge= 0.429
O2 charge=-0.247
H3 charge= 0.490
O4 charge=-0.655
H5 charge= 0.516
H6 charge= 0.467
with a dipole moment of 2.12548 Debye

## Bond Lengths:

between H1 and O2: distance=1.357 ang___ between H1 and O4: distance=1.123 ang___
between O2 and H6: distance=0.999 ang___ between H3 and O4: distance=0.984 ang___
between O4 and H5: distance=0.985 ang___

## Bond Angles:

for H3-H1-O2: angle=158.6 deg___ for O4-H1-O2: angle=172.3 deg___
for H5-H1-O2: angle=143.5 deg___ for H6-O2-H1: angle=118.1 deg___

## Bond Orders (Mulliken):

between H1 and O2: order=0.194___ between H1 and O4: order=0.546___
between O2 and H6: order=0.819___ between H3 and O4: order=0.786___
between O4 and H5: order=0.784___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for H1-O4 with 0.9995 electrons
__has 14.64% H 1 character in a s orbital
__has 85.36% O 4 character in a sp1.95 hybrid

2. A bonding orbital for O2-H6 with 0.9970 electrons
__has 76.23% O 2 character in a s0.63 p3 hybrid
__has 23.77% H 6 character in a s orbital

3. A bonding orbital for H3-O4 with 0.9994 electrons
__has 21.20% H 3 character in a s orbital
__has 78.80% O 4 character in a sp2.56 hybrid

4. A bonding orbital for O4-H5 with 0.9995 electrons
__has 79.02% O 4 character in a sp2.57 hybrid
__has 20.98% H 5 character in a s orbital

7. A lone pair orbital for O2 with 0.9996 electrons

8. A lone pair orbital for O2 with 0.9995 electrons

9. A lone pair orbital for O2 with 0.9248 electrons

10. A lone pair orbital for O4 with 0.9993 electrons
__made from a s0.34 p3 hybrid

-With core pairs on: O 2 O 4 -

#### Up Electrons

1. A bonding orbital for H1-O4 with 0.9921 electrons
__has 17.50% H 1 character in a s orbital
__has 82.50% O 4 character in a sp2.18 hybrid

2. A bonding orbital for O2-H6 with 0.9958 electrons
__has 72.63% O 2 character in a s0.74 p3 hybrid
__has 27.37% H 6 character in a s orbital

3. A bonding orbital for H3-O4 with 0.9990 electrons
__has 21.36% H 3 character in a s orbital
__has 78.64% O 4 character in a sp2.49 hybrid

4. A bonding orbital for O4-H5 with 0.9990 electrons
__has 78.93% O 4 character in a sp2.47 hybrid
__has 21.07% H 5 character in a s orbital

7. A lone pair orbital for O2 with 0.9993 electrons
__made from a p-pi orbital ( 99.97% p)

8. A lone pair orbital for O2 with 0.9548 electrons

10. A lone pair orbital for O4 with 0.9991 electrons
__made from a s0.38 p3 hybrid

-With core pairs on: 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 bonding donor orbital, 1, for H1-O4 with the third lone pair acceptor orbital, 9, for O2 is 16.0 kJ/mol.

The interaction of the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 69, for H1-O4 is 158. 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. Only the spin up electron orbital energies are given.

14 ----- -1.622

13 ----- -3.975

12 ----- -4.951

11 ----- -6.341

10 -^--- -15.83

9 -^-v- -16.41

8 -^-v- -17.28

7 -^-v- -18.91

6 -^-v- -21.87

5 -^-v- -22.03

4 -^-v- -32.64

3 -^-v- -34.22

2 -^-v- -515.6

1 -^-v- -516.2

## 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 = -152.5383117312 Hartrees