## ClO3-, Chlorate ion

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

## Atomic Charges and Dipole Moment

CL1 charge= 0.510
O2 charge=-0.503
O3 charge=-0.503
O4 charge=-0.504
with a dipole moment of 2.18638 Debye

## Bond Lengths:

between CL1 and O2: distance=1.572 ang___ between CL1 and O3: distance=1.572 ang___
between CL1 and O4: distance=1.573 ang___

## Bond Angles:

for O3-CL1-O2: angle=108.4 deg___ for O4-CL1-O2: angle=108.5 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=1.085___ between CL1 and O3: order=1.085___
between CL1 and O4: order=1.084___

## 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 1.9919 electrons
__has 51.19% Cl 1 character in a s0.69 p3 d0.05 hybrid
__has 48.81% O 2 character in a s0.31 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9919 electrons
__has 51.17% Cl 1 character in a s0.69 p3 d0.05 hybrid
__has 48.83% O 3 character in a s0.31 p3 hybrid

3. A bonding orbital for Cl1-O4 with 1.9919 electrons
__has 51.23% Cl 1 character in a s0.69 p3 d0.05 hybrid
__has 48.77% O 4 character in a s0.31 p3 hybrid

12. A lone pair orbital for Cl1 with 1.9961 electrons
__made from a sp1.15 hybrid

13. A lone pair orbital for O2 with 1.9982 electrons
__made from a sp0.12 hybrid

14. A lone pair orbital for O2 with 1.9478 electrons
__made from a s0.06 p3 hybrid

15. A lone pair orbital for O2 with 1.9160 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

16. A lone pair orbital for O3 with 1.9982 electrons
__made from a sp0.12 hybrid

17. A lone pair orbital for O3 with 1.9476 electrons
__made from a s0.06 p3 hybrid

18. A lone pair orbital for O3 with 1.9160 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

19. A lone pair orbital for O4 with 1.9982 electrons
__made from a sp0.12 hybrid

20. A lone pair orbital for O4 with 1.9479 electrons
__made from a s0.06 p3 hybrid

21. A lone pair orbital for O4 with 1.9164 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

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

#### 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, 14, for O2 with the antibonding acceptor orbital, 102, for Cl1-O3 is 24.7 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the antibonding acceptor orbital, 103, for Cl1-O4 is 24.6 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 102, for Cl1-O3 is 50.4 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 103, for Cl1-O4 is 50.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 101, for Cl1-O2 is 24.6 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 103, for Cl1-O4 is 24.8 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 101, for Cl1-O2 is 50.7 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 103, for Cl1-O4 is 50.4 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 101, for Cl1-O2 is 24.3 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 102, for Cl1-O3 is 24.7 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 101, for Cl1-O2 is 50.5 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 102, for Cl1-O3 is 50.0 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 ----- 11.67

24 ----- 4.676 23 ----- 4.664
22 ----- 4.550

21 -^-v- -0.830 20 -^-v- -0.836

19 -^-v- -1.696 18 -^-v- -1.701

17 -^-v- -2.639 16 -^-v- -2.641

15 -^-v- -6.977 14 -^-v- -6.984

13 -^-v- -7.211

12 -^-v- -11.57

11 -^-v- -18.72 10 -^-v- -18.72

9 -^-v- -23.66

8 -^-v- -190.3

7 -^-v- -190.6
6 -^-v- -190.6

5 -^-v- -248.7

4 -^-v- -501.0 3 -^-v- -501.0 2 -^-v- -501.0

1 -^-v- -2730.

## 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 = -685.8434061642 Hartrees

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