## HOClH+

 H3 | O1 - Cl2 | H4
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge=-0.401
CL2 charge= 0.450
H3 charge= 0.537
H4 charge= 0.413
with a dipole moment of 0.99889 Debye

## Bond Lengths:

between O1 and CL2: distance=1.730 ang___ between O1 and H3: distance=0.997 ang___
between CL2 and H4: distance=1.333 ang___

## Bond Angles:

for H3-O1-CL2: angle=104.3 deg___ for H4-CL2-O1: angle=92.94 deg___

## Bond Orders (Mulliken):

between O1 and CL2: order=0.886___ between O1 and H3: order=0.812___
between CL2 and H4: order=0.857___

## 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-Cl2 with 1.9982 electrons
__has 49.33% O 1 character in a s0.22 p3 hybrid
__has 50.67% Cl 2 character in a s0.31 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9941 electrons
__has 77.01% O 1 character in a s0.90 p3 hybrid
__has 22.99% H 3 character in a s orbital

3. A bonding orbital for Cl2-H4 with 1.9967 electrons
__has 68.43% Cl 2 character in a s0.49 p3 hybrid
__has 31.57% H 4 character in a s orbital

10. A lone pair orbital for O1 with 1.9953 electrons
__made from a s0.68 p3 hybrid

11. A lone pair orbital for O1 with 1.9952 electrons

12. A lone pair orbital for Cl2 with 1.9995 electrons

13. A lone pair orbital for Cl2 with 1.9990 electrons

-With core pairs on: O 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 -

#### 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.

17 ----- 0.098

16 ----- -5.154

15 ----- -8.653

14 ----- -11.93

13 -^-v- -14.59

12 -^-v- -17.50

11 -^-v- -18.05

10 -^-v- -21.10

9 -^-v- -21.41

8 -^-v- -29.60

7 -^-v- -34.54

6 -^-v- -201.0

5 -^-v- -201.5

4 -^-v- -201.7

3 -^-v- -259.7

2 -^-v- -516.0

1 -^-v- -2741.

## 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 = -536.2566252164 Hartrees