## O<-HCl->O, HCl->O2, Hydrogen chloride dioxide

 O3 \ Cl1 - O2 / H4
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= 0.571
O2 charge=-0.374
O3 charge=-0.374
H4 charge= 0.177
with a dipole moment of 3.46160 Debye

## Bond Lengths:

between CL1 and O2: distance=1.538 ang___ between CL1 and O3: distance=1.537 ang___
between CL1 and H4: distance=1.427 ang___ between O2 and H4: distance=2.302 ang___
between O3 and H4: distance=2.302 ang___

## Bond Angles:

for O3-CL1-O2: angle=117.4 deg___ for H4-CL1-O2: angle=101.8 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=1.102___ between CL1 and O3: order=1.102___
between CL1 and H4: order=0.801___ between O2 and H4: order=0.051___
between O3 and H4: order=0.051___

## 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 1.9922 electrons
__has 53.01% Cl 1 character in a s0.80 p3 hybrid
__has 46.99% O 2 character in a s0.33 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9922 electrons
__has 52.99% Cl 1 character in a s0.80 p3 hybrid
__has 47.01% O 3 character in a s0.33 p3 hybrid

3. A bonding orbital for Cl1-H4 with 1.9906 electrons
__has 63.72% Cl 1 character in a s0.38 p3 hybrid
__has 36.28% H 4 character in a s orbital

11. A lone pair orbital for Cl1 with 1.9975 electrons

12. A lone pair orbital for O2 with 1.9981 electrons

13. A lone pair orbital for O2 with 1.9404 electrons
__made from a s0.07 p3 hybrid

14. A lone pair orbital for O2 with 1.8746 electrons

15. A lone pair orbital for O3 with 1.9981 electrons

16. A lone pair orbital for O3 with 1.9403 electrons
__made from a s0.07 p3 hybrid

17. A lone pair orbital for O3 with 1.8745 electrons

85. A antibonding orbital for Cl1-H4 with 0.1305 electrons
__has 36.28% Cl 1 character in a s0.38 p3 hybrid
__has 63.72% H 4 character in a s orbital

-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 second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 84, for Cl1-O3 is 23.5 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 85, for Cl1-H4 is 38.9 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 84, for Cl1-O3 is 75.7 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 85, for Cl1-H4 is 55.2 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 83, for Cl1-O2 is 23.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 85, for Cl1-H4 is 38.9 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 83, for Cl1-O2 is 75.7 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 85, for Cl1-H4 is 55.3 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 ----- 5.832

20 ----- -1.660

19 ----- -2.387

18 ----- -3.201

17 -^-v- -6.978

16 -^-v- -8.142

15 -^-v- -8.351

14 -^-v- -8.660

13 -^-v- -13.02

12 -^-v- -13.32

11 -^-v- -15.06

10 -^-v- -19.75

9 -^-v- -25.81

8 -^-v- -29.86

7 -^-v- -196.6

6 -^-v- -196.9
5 -^-v- -196.9

4 -^-v- -255.0

3 -^-v- -507.6 2 -^-v- -507.6

1 -^-v- -2736.

## 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 = -611.0966026342 Hartrees