## ClClO

 CL3 \ 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= 0.388
O2 charge=-0.269
CL3 charge=-0.118
with a dipole moment of 1.96025 Debye

## Bond Lengths:

between CL1 and O2: distance=1.570 ang___ between CL1 and CL3: distance=2.262 ang___
between O2 and CL3: distance=3.250 ang___

## Bond Angles:

for CL3-CL1-O2: angle=114.8 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=1.067___ between CL1 and CL3: order=0.737___
between O2 and CL3: order=0.194___

## 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 1.9926 electrons
__has 52.79% Cl 1 character in a s0.64 p3 hybrid
__has 47.21% O 2 character in a s0.31 p3 hybrid

2. A bonding orbital for Cl1-Cl3 with 1.9904 electrons
__has 50.17% Cl 1 character in a s0.11 p3 hybrid
__has 49.83% Cl 3 character in a s0.09 p3 hybrid

14. A lone pair orbital for Cl1 with 1.9992 electrons
__made from a sp0.25 hybrid

15. A lone pair orbital for Cl1 with 1.9965 electrons
__made from a p-pi orbital ( 99.98% p)

16. A lone pair orbital for O2 with 1.9992 electrons
__made from a sp0.12 hybrid

17. A lone pair orbital for O2 with 1.9878 electrons
__made from a p-pi orbital ( 99.95% p)

18. A lone pair orbital for O2 with 1.7189 electrons
__made from a s0.06 p3 hybrid

19. A lone pair orbital for Cl3 with 1.9998 electrons
__made from a sp0.05 hybrid

20. A lone pair orbital for Cl3 with 1.9991 electrons
__made from a p-pi orbital ( 99.99% p)

21. A lone pair orbital for Cl3 with 1.9899 electrons
__made from a s0.08 p3 hybrid

86. A antibonding orbital for Cl1-Cl3 with 0.2579 electrons
__has 49.83% Cl 1 character in a s0.11 p3 hybrid
__has 50.17% Cl 3 character in a s0.09 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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, 18, for O2 with the antibonding acceptor orbital, 86, for Cl1-Cl3 is 320. 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.

25 ----- 6.334
24 ----- 6.022

23 ----- -2.819

22 ----- -6.069

21 -^-v- -6.718

20 -^-v- -8.393
19 -^-v- -8.479

18 -^-v- -8.797

17 -^-v- -11.74

16 -^-v- -12.58

15 -^-v- -13.11

14 -^-v- -19.41

13 -^-v- -21.75

12 -^-v- -27.86

11 -^-v- -191.0
10 -^-v- -191.0

9 -^-v- -191.5

8 -^-v- -194.3

7 -^-v- -194.8
6 -^-v- -194.8

5 -^-v- -249.5

4 -^-v- -252.9

3 -^-v- -508.5

2 -^-v- -2730.

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 = -995.5915024202 Hartrees