O3 \ O5 - Cl1 - O2 / O4
The ion charge is -1.

## Atomic Charges and Dipole Moment

CL1 charge= 0.907
O2 charge=-0.477
O3 charge=-0.476
O4 charge=-0.477
O5 charge=-0.476
with a dipole moment of 0.00554 Debye

## Bond Lengths:

between CL1 and O2: distance=1.528 ang___ between CL1 and O3: distance=1.528 ang___
between CL1 and O4: distance=1.528 ang___ between CL1 and O5: distance=1.527 ang___

## Bond Angles:

for O3-CL1-O2: angle=109.5 deg___ for O4-CL1-O2: angle=109.5 deg___
for O5-CL1-O2: angle=109.4 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=1.323___ between CL1 and O3: order=1.323___
between CL1 and O4: order=1.322___ between CL1 and O5: order=1.323___

## 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 1.9854 electrons
__has 51.17% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.83% O 2 character in a s0.35 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9854 electrons
__has 51.16% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.84% O 3 character in a s0.35 p3 hybrid

3. A bonding orbital for Cl1-O4 with 1.9854 electrons
__has 51.18% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.82% O 4 character in a s0.35 p3 hybrid

4. A bonding orbital for Cl1-O5 with 1.9855 electrons
__has 51.13% Cl 1 character in a sp2.93 d0.06 hybrid
__has 48.87% O 5 character in a s0.35 p3 hybrid

14. A lone pair orbital for O2 with 1.9919 electrons

15. A lone pair orbital for O2 with 1.9048 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

16. A lone pair orbital for O2 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

17. A lone pair orbital for O3 with 1.9919 electrons

18. A lone pair orbital for O3 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

19. A lone pair orbital for O3 with 1.9047 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

20. A lone pair orbital for O4 with 1.9919 electrons

21. A lone pair orbital for O4 with 1.9049 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

22. A lone pair orbital for O4 with 1.9048 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

23. A lone pair orbital for O5 with 1.9919 electrons

24. A lone pair orbital for O5 with 1.9046 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

25. A lone pair orbital for O5 with 1.9046 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

124. A antibonding orbital for Cl1-O2 with 0.1530 electrons
__has 48.83% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.17% O 2 character in a s0.35 p3 hybrid

125. A antibonding orbital for Cl1-O3 with 0.1530 electrons
__has 48.84% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.16% O 3 character in a s0.35 p3 hybrid

126. A antibonding orbital for Cl1-O4 with 0.1530 electrons
__has 48.82% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.18% O 4 character in a s0.35 p3 hybrid

127. A antibonding orbital for Cl1-O5 with 0.1529 electrons
__has 48.87% Cl 1 character in a sp2.93 d0.06 hybrid
__has 51.13% O 5 character in a s0.35 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 O 2 O 3 O 4 O 5 -

#### 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, 15, for O2 with the antibonding acceptor orbital, 125, for Cl1-O3 is 34.0 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 127, for Cl1-O5 is 77.7 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 125, for Cl1-O3 is 46.4 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O2 with the antibonding acceptor orbital, 126, for Cl1-O4 is 71.5 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 126, for Cl1-O4 is 21.9 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 127, for Cl1-O5 is 80.4 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 124, for Cl1-O2 is 62.1 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 126, for Cl1-O4 is 58.5 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 125, for Cl1-O3 is 34.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 127, for Cl1-O5 is 77.2 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 124, for Cl1-O2 is 72.0 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 125, for Cl1-O3 is 45.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 125, for Cl1-O3 is 21.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 126, for Cl1-O4 is 80.5 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 124, for Cl1-O2 is 61.7 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 125, for Cl1-O3 is 59.1 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.

29 ----- 5.143 28 ----- 5.141 27 ----- 5.136

26 ----- 3.526

25 -^-v- -1.712 24 -^-v- -1.715 23 -^-v- -1.716

22 -^-v- -3.715 21 -^-v- -3.720 20 -^-v- -3.722
19 -^-v- -3.837 18 -^-v- -3.838

17 -^-v- -8.397 16 -^-v- -8.401 15 -^-v- -8.404

14 -^-v- -11.40

13 -^-v- -20.34 12 -^-v- -20.35 11 -^-v- -20.35

10 -^-v- -26.50

9 -^-v- -193.5 8 -^-v- -193.5 7 -^-v- -193.5

6 -^-v- -251.6

5 -^-v- -501.9 4 -^-v- -501.9 3 -^-v- -502.0 2 -^-v- -502.0

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 = -761.0274136504 Hartrees