## ClOO-

 O3 \\ O1 - CL2
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge= 0.245
CL2 charge= 0.459
O3 charge= 0.295
with a dipole moment of 0.60343 Debye

## Bond Lengths:

between O1 and CL2: distance=1.902 ang___ between O1 and O3: distance=1.189 ang___
between CL2 and O3: distance=2.708 ang___

## Bond Angles:

for O3-O1-CL2: angle=120.5 deg___

## Bond Orders (Mulliken):

between O1 and CL2: order=0.582___ between O1 and O3: order=1.804___
between CL2 and O3: order=0.148___

## 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 O1-Cl2 with 1.9909 electrons
__has 78.38% O 1 character in a s0.43 p3 hybrid
__has 21.62% Cl 2 character in a p3 hybrid

2. A bonding orbital for O1-O3 with 1.9995 electrons
__has 63.36% O 1 character in a p-pi orbital ( 99.75% p 0.25% d)
__has 36.64% O 3 character in a p-pi orbital ( 99.54% p 0.46% d)

3. A bonding orbital for O1-O3 with 1.9979 electrons
__has 53.01% O 1 character in a s0.99 p3 hybrid
__has 46.99% O 3 character in a s0.76 p3 hybrid

11. A lone pair orbital for O1 with 1.9984 electrons

12. A lone pair orbital for Cl2 with 1.9997 electrons

13. A lone pair orbital for Cl2 with 1.9935 electrons
__made from a s0.67 p3 hybrid

14. A lone pair orbital for Cl2 with 1.9729 electrons
__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for O3 with 1.9981 electrons

16. A lone pair orbital for O3 with 1.9381 electrons
__made from a s0.13 p3 hybrid

-With core pairs on: O 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 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, 14, for Cl2 with the antibonding acceptor orbital, 78, for O1-O3 is 32.2 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for O1-Cl2 is 107. 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.

20 ----- -0.053

19 ----- -4.901

18 ----- -13.54

17 ----- -15.26

16 -^-v- -16.01

15 -^-v- -16.67
14 -^-v- -16.75

13 -^-v- -22.67

12 -^-v- -23.11

11 -^-v- -23.29

10 -^-v- -27.60

9 -^-v- -30.95

8 -^-v- -43.13

7 -^-v- -199.7

6 -^-v- -200.1

5 -^-v- -200.4

4 -^-v- -258.3

3 -^-v- -520.2

2 -^-v- -522.3

1 -^-v- -2739.

## 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 = -610.1784226743 Hartrees