## H4O+

 H3 H5 - O1 - H2 / H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

O1 charge=-0.459
H2 charge= 0.364
H3 charge= 0.364
H4 charge= 0.365
H5 charge= 0.364
with a dipole moment of 0.00294 Debye

## Bond Lengths:

between O1 and H2: distance=1.127 ang___ between O1 and H4: distance=1.127 ang___
between O1 and H5: distance=1.127 ang___ between H2 and H3: distance=1.841 ang___
between H3 and H4: distance=1.840 ang___ between H3 and H5: distance=1.841 ang___

## Bond Angles:

for H3-O1-H2: angle=109.5 deg___ for H4-O1-H2: angle=109.4 deg___
for H5-O1-H2: angle=109.4 deg___

## Bond Orders (Mulliken):

between O1 and H2: order=0.598___ between O1 and H4: order=0.604___
between O1 and H5: order=0.600___ between H2 and H3: order=0.169___
between H3 and H4: order=0.160___ between H3 and H5: order=0.168___

## 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.

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 O1-H2 with 0.8913 electrons
__has 77.58% O 1 character in a s0.62 p3 hybrid
__has 22.42% H 2 character in a s orbital

2. A bonding orbital for O1-H3 with 0.8307 electrons
__has 33.61% O 1 character in a sp1.12 hybrid
__has 66.39% H 3 character in a s orbital

3. A bonding orbital for O1-H4 with 0.8960 electrons
__has 78.03% O 1 character in a s0.62 p3 hybrid
__has 21.97% H 4 character in a s orbital

4. A bonding orbital for O1-H5 with 0.8923 electrons
__has 77.59% O 1 character in a s0.62 p3 hybrid
__has 22.41% H 5 character in a s orbital

6. A lone pair orbital for O1 with 0.9740 electrons
__made from a s0.10 p3 hybrid

46. A antibonding orbital for O1-H3 with 0.2545 electrons
__has 66.39% O 1 character in a sp1.12 hybrid
__has 33.61% H 3 character in a s orbital

-With core pairs on: O 1 -

#### Up Electrons

1. A bonding orbital for O1-H2 with 0.9996 electrons
__has 83.79% O 1 character in a s0.92 p3 hybrid
__has 16.21% H 2 character in a s orbital

2. A bonding orbital for O1-H3 with 0.9995 electrons
__has 88.48% O 1 character in a sp2.36 hybrid
__has 11.52% H 3 character in a s orbital

3. A bonding orbital for O1-H4 with 0.9996 electrons
__has 83.72% O 1 character in a s0.91 p3 hybrid
__has 16.28% H 4 character in a s orbital

4. A bonding orbital for O1-H5 with 0.9996 electrons
__has 83.74% O 1 character in a s0.91 p3 hybrid
__has 16.26% H 5 character in a s orbital

-With core pairs on: O 1 -

#### 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.

## 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.

10 ----- 0.070

9 ----- -7.959 8 ----- -7.960 7 ----- -7.964

6 -^--- -10.47

5 -^-v- -23.26 4 -^-v- -23.26 3 -^-v- -23.27

2 -^-v- -36.75

1 -^-v- -519.3

## 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 = -77.1619746528 Hartrees