## H3O+...H2 complex

 H3 H7 \ / O4 - H1 - O2 / \ H5 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

H1 charge= 0.494
O2 charge=-0.751
H3 charge= 0.486
O4 charge=-0.748
H5 charge= 0.515
H6 charge= 0.516
H7 charge= 0.487
with a dipole moment of 1.30243 Debye

## Bond Lengths:

between H1 and O2: distance=1.213 ang___ between H1 and O4: distance=1.213 ang___
between O2 and H6: distance=0.981 ang___ between O2 and H7: distance=0.980 ang___
between H3 and O4: distance=0.980 ang___ between O4 and H5: distance=0.981 ang___

## Bond Angles:

for H3-H1-O2: angle=158.9 deg___ for O4-H1-O2: angle=174.0 deg___
for H5-H1-O2: angle=149.2 deg___ for H6-O2-H1: angle=117.7 deg___
for H7-O2-H1: angle=119.8 deg___

## Bond Orders (Mulliken):

between H1 and O2: order=0.360___ between H1 and O4: order=0.361___
between O2 and H6: order=0.804___ between O2 and H7: order=0.804___
between H3 and O4: order=0.805___ between O4 and H5: order=0.804___

## 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 H1-O4 with 1.9983 electrons
__has 11.81% H 1 character in a s orbital
__has 88.19% O 4 character in a sp1.86 hybrid

2. A bonding orbital for O2-H6 with 1.9990 electrons
__has 77.78% O 2 character in a sp2.43 hybrid
__has 22.22% H 6 character in a s orbital

3. A bonding orbital for O2-H7 with 1.9989 electrons
__has 77.71% O 2 character in a sp2.37 hybrid
__has 22.29% H 7 character in a s orbital

4. A bonding orbital for H3-O4 with 1.9988 electrons
__has 22.32% H 3 character in a s orbital
__has 77.68% O 4 character in a sp2.54 hybrid

5. A bonding orbital for O4-H5 with 1.9990 electrons
__has 77.76% O 4 character in a sp2.58 hybrid
__has 22.24% H 5 character in a s orbital

8. A lone pair orbital for O2 with 1.9983 electrons
__made from a s0.29 p3 hybrid

9. A lone pair orbital for O2 with 1.7861 electrons

10. A lone pair orbital for O4 with 1.9983 electrons
__made from a s0.30 p3 hybrid

74. A antibonding orbital for H1-O4 with 0.2094 electrons
__has 88.19% H 1 character in a s orbital
__has 11.81% O 4 character in a sp1.86 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, 2, for O2-H6 with the antibonding acceptor orbital, 74, for H1-O4 is 23.8 kJ/mol.

The interaction of bonding donor orbital, 3, for O2-H7 with the antibonding acceptor orbital, 74, for H1-O4 is 24.0 kJ/mol.

The interaction of lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 74, for H1-O4 is 8.28 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 74, for H1-O4 is 901. 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.

14 ----- -3.158
13 ----- -3.251

12 ----- -4.804

11 ----- -5.856

10 -^-v- -15.04

9 -^-v- -15.23

8 -^-v- -17.06

7 -^-v- -20.85 6 -^-v- -20.86

5 -^-v- -21.24

4 -^-v- -32.55

3 -^-v- -33.23

2 -^-v- -514.3 1 -^-v- -514.3

## 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 = -153.2583040052 Hartrees