## HClO2, HOCl->O, Chlorous acid

 O3 H4 \ | Cl1 - O2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

CL1 charge= 0.483
O2 charge=-0.524
O3 charge=-0.377
H4 charge= 0.419
with a dipole moment of 0.89865 Debye

## Bond Lengths:

between CL1 and O2: distance=1.849 ang___ between CL1 and O3: distance=1.570 ang___
between O2 and O3: distance=2.853 ang___ between O2 and H4: distance=0.987 ang___

## Bond Angles:

for O3-CL1-O2: angle=112.8 deg___ for H4-O2-CL1: angle=101.4 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=0.712___ between CL1 and O3: order=1.051___
between O2 and O3: order=0.096___ between O2 and H4: order=0.852___

## 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 Cl1-O2 with 1.9917 electrons
__has 43.99% Cl 1 character in a s0.21 p3 hybrid
__has 56.01% O 2 character in a s0.20 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9908 electrons
__has 53.15% Cl 1 character in a s0.65 p3 hybrid
__has 46.85% O 3 character in a s0.29 p3 hybrid

3. A bonding orbital for O2-H4 with 1.9958 electrons
__has 74.77% O 2 character in a s0.89 p3 hybrid
__has 25.23% H 4 character in a s orbital

11. A lone pair orbital for Cl1 with 1.9983 electrons

12. A lone pair orbital for Cl1 with 1.9978 electrons
__made from a p-pi orbital ( 99.99% p)

13. A lone pair orbital for O2 with 1.9969 electrons
__made from a p-pi orbital ( 99.96% p)

14. A lone pair orbital for O2 with 1.9935 electrons

15. A lone pair orbital for O3 with 1.9990 electrons

16. A lone pair orbital for O3 with 1.9872 electrons
__made from a p-pi orbital ( 99.95% p)

17. A lone pair orbital for O3 with 1.8076 electrons
__made from a s0.05 p3 hybrid

83. A antibonding orbital for Cl1-O2 with 0.1715 electrons
__has 56.01% Cl 1 character in a s0.21 p3 hybrid
__has 43.99% O 2 character in a s0.20 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 O 2 O 3 -

#### 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, 17, for O3 with the antibonding acceptor orbital, 83, for Cl1-O2 is 217. 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.

21 ----- 6.356

20 ----- 0.729

19 ----- -2.360

18 ----- -4.655

17 -^-v- -6.113

16 -^-v- -8.186

15 -^-v- -8.326

14 -^-v- -11.09

13 -^-v- -11.51

12 -^-v- -12.36

11 -^-v- -13.62

10 -^-v- -19.75

9 -^-v- -25.36

8 -^-v- -27.75

7 -^-v- -194.0

6 -^-v- -194.5

5 -^-v- -194.7

4 -^-v- -252.6

3 -^-v- -507.8

2 -^-v- -508.2

1 -^-v- -2734.

## 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 = -611.1807850019 Hartrees