HClO3, Chloric acid

O3H5
\ |
Cl1 - O2
/
O4
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= 0.802
O2 charge=-0.563
O3 charge=-0.338
O4 charge=-0.330
H5 charge= 0.430
with a dipole moment of 0.66679 Debye

Bond Lengths:

between CL1 and O2: distance=1.849 ang___ between CL1 and O3: distance=1.511 ang___
between CL1 and O4: distance=1.512 ang___ between O2 and O3: distance=2.672 ang___
between O2 and O4: distance=2.687 ang___ between O2 and H5: distance=0.988 ang___

Bond Angles:

for O3-CL1-O2: angle=104.8 deg___ for O4-CL1-O2: angle=105.7 deg___
for H5-O2-CL1: angle=103.0 deg___

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Bond Orders (Mulliken):

between CL1 and O2: order=0.692___ between CL1 and O3: order=1.261___
between CL1 and O4: order=1.271___ between O2 and O3: order=0.088___
between O2 and O4: order=0.088___ between O2 and H5: order=0.842___

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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 1.9877 electrons
__has 44.55% Cl 1 character in a s0.25 p3 d0.05 hybrid
__has 55.45% O 2 character in a s0.19 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9897 electrons
__has 50.08% Cl 1 character in a s0.75 p3 d0.05 hybrid
__has 49.92% O 3 character in a s0.37 p3 hybrid

3. A bonding orbital for Cl1-O4 with 1.9898 electrons
__has 50.11% Cl 1 character in a s0.75 p3 d0.05 hybrid
__has 49.89% O 4 character in a s0.37 p3 hybrid

4. A bonding orbital for O2-H5 with 1.9958 electrons
__has 74.74% O 2 character in a s0.90 p3 hybrid
__has 25.26% H 5 character in a s orbital

13. A lone pair orbital for Cl1 with 1.9959 electrons
__made from a sp0.85 hybrid

14. A lone pair orbital for O2 with 1.9947 electrons
__made from a sp0.41 hybrid

15. A lone pair orbital for O2 with 1.9856 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.9979 electrons
__made from a sp0.15 hybrid

17. A lone pair orbital for O3 with 1.9148 electrons
__made from a s0.06 p3 hybrid

18. A lone pair orbital for O3 with 1.8113 electrons
__made from a p3 hybrid

19. A lone pair orbital for O4 with 1.9979 electrons
__made from a sp0.15 hybrid

20. A lone pair orbital for O4 with 1.9154 electrons
__made from a s0.06 p3 hybrid

21. A lone pair orbital for O4 with 1.8055 electrons
__made from a p3 hybrid

106. A antibonding orbital for Cl1-O2 with 0.3111 electrons
__has 55.45% Cl 1 character in a s0.25 p3 d0.05 hybrid
__has 44.55% O 2 character in a s0.19 p3 hybrid

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

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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, 17, for O3 with the antibonding acceptor orbital, 108, for Cl1-O4 is 82.5 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 106, for Cl1-O2 is 216. kJ/mol.

The interaction of the second lone pair donor orbital, 20, for O4 with the antibonding acceptor orbital, 107, for Cl1-O3 is 81.6 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 106, for Cl1-O2 is 221. kJ/mol.

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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 ----- 0.474


24 ----- -1.581

23 ----- -2.151


22 ----- -4.629


21 -^-v- -8.049

20 -^-v- -8.200

19 -^-v- -8.897

18 -^-v- -9.471

17 -^-v- -9.571


16 -^-v- -11.59


15 -^-v- -13.73

14 -^-v- -14.13

13 -^-v- -14.95


12 -^-v- -19.34


11 -^-v- -25.67


10 -^-v- -26.74


9 -^-v- -30.97


8 -^-v- -197.3

7 -^-v- -197.6
6 -^-v- -197.6


5 -^-v- -255.7


4 -^-v- -508.2

3 -^-v- -508.5
2 -^-v- -508.5


1 -^-v- -2737.

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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 = -686.3665644958 Hartrees

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