## ClO2+, chlorine dioxide cation

 O3 \\ - CL1 = O2
The ion charge is 1.

## Atomic Charges and Dipole Moment

CL1 charge= 0.999
O2 charge= 0.000
O3 charge= 0.000
with a dipole moment of 1.63982 Debye

## Bond Lengths:

between CL1 and O2: distance=1.479 ang___ between CL1 and O3: distance=1.479 ang___
between O2 and O3: distance=2.572 ang___

## Bond Angles:

for O3-CL1-O2: angle=120.7 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=1.626___ between CL1 and O3: order=1.626___
between O2 and O3: order=0.313___

## 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 1.9938 electrons
__has 45.99% Cl 1 character in a s0.63 p3 d0.06 hybrid
__has 54.01% O 2 character in a s0.45 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9991 electrons
__has 43.27% Cl 1 character in a p-pi orbital ( 98.05% p 1.95% d)
__has 56.73% O 3 character in a p-pi orbital ( 99.79% p 0.21% d)

3. A bonding orbital for Cl1-O3 with 1.9938 electrons
__has 45.99% Cl 1 character in a s0.63 p3 d0.06 hybrid
__has 54.01% O 3 character in a s0.45 p3 hybrid

11. A lone pair orbital for Cl1 with 1.9983 electrons

12. A lone pair orbital for O2 with 1.9981 electrons

13. A lone pair orbital for O2 with 1.8949 electrons
__made from a s0.08 p3 hybrid

14. A lone pair orbital for O2 with 1.3772 electrons
__made from a p-pi orbital ( 99.80% p 0.20% d)

15. A lone pair orbital for O3 with 1.9981 electrons

16. A lone pair orbital for O3 with 1.8948 electrons
__made from a s0.08 p3 hybrid

78. A antibonding orbital for Cl1-O3 with 0.5611 electrons
__has 56.73% Cl 1 character in a p-pi orbital ( 98.05% p 1.95% d)
__has 43.27% O 3 character in a p-pi orbital ( 99.79% p 0.21% d)

-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 bonding donor orbital, 2, for Cl1-O3 with the third lone pair acceptor orbital, 14, for O2 is 48.1 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-O3 with the antibonding acceptor orbital, 78, for Cl1-O3 is 25.4 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the second antibonding acceptor orbital, 79, for Cl1-O3 is 117. kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 78, for Cl1-O3 is 993. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for Cl1-O2 is 117. 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 ----- -0.463

19 ----- -8.753

18 ----- -10.61

17 ----- -15.01

16 -^-v- -17.38

15 -^-v- -17.60

14 -^-v- -18.29

13 -^-v- -22.07

12 -^-v- -22.26

11 -^-v- -22.67

10 -^-v- -27.30

9 -^-v- -36.13

8 -^-v- -39.78

7 -^-v- -205.6

6 -^-v- -205.8

5 -^-v- -205.9

4 -^-v- -264.0

3 -^-v- -518.2 2 -^-v- -518.2

1 -^-v- -2745.

## 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 = -610.1623989418 Hartrees