## HClO4, perchloric acid

 O3 \ Cl1 - O2 / | \ O4 O5 H6
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= 0.781
O2 charge=-0.462
O3 charge=-0.208
O4 charge=-0.264
O5 charge=-0.272
H6 charge= 0.427
with a dipole moment of 2.14566 Debye

## Bond Lengths:

between CL1 and O2: distance=1.775 ang___ between CL1 and O3: distance=1.474 ang___
between CL1 and O4: distance=1.488 ang___ between CL1 and O5: distance=1.487 ang___
between O2 and O5: distance=2.589 ang___ between O2 and H6: distance=0.988 ang___
between O3 and O4: distance=2.504 ang___ between O3 and O5: distance=2.496 ang___

## Bond Angles:

for O3-CL1-O2: angle=100.8 deg___ for O4-CL1-O2: angle=104.8 deg___
for O5-CL1-O2: angle=104.7 deg___ for H6-O2-CL1: angle=103.2 deg___

## Bond Orders (Mulliken):

between CL1 and O2: order=0.812___ between CL1 and O3: order=1.514___
between CL1 and O4: order=1.450___ between CL1 and O5: order=1.448___
between O2 and O5: order=0.052___ between O2 and H6: order=0.829___
between O3 and O4: order=-0.067___ between O3 and O5: order=-0.063___

## 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 1.9765 electrons
__has 47.07% Cl 1 character in a s0.57 p3 d0.07 hybrid
__has 52.93% O 2 character in a s0.21 p3 hybrid

2. A bonding orbital for Cl1-O3 with 1.9836 electrons
__has 50.90% Cl 1 character in a sp2.44 d0.05 hybrid
__has 49.10% O 3 character in a s0.41 p3 hybrid

3. A bonding orbital for Cl1-O4 with 1.9812 electrons
__has 51.32% Cl 1 character in a sp2.52 d0.05 hybrid
__has 48.68% O 4 character in a s0.38 p3 hybrid

4. A bonding orbital for Cl1-O5 with 1.9812 electrons
__has 51.15% Cl 1 character in a sp2.53 d0.05 hybrid
__has 48.85% O 5 character in a s0.39 p3 hybrid

5. A bonding orbital for O2-H6 with 1.9927 electrons
__has 75.00% O 2 character in a s0.89 p3 hybrid
__has 25.00% H 6 character in a s orbital

15. A lone pair orbital for O2 with 1.9927 electrons

16. A lone pair orbital for O2 with 1.9820 electrons

17. A lone pair orbital for O3 with 1.9886 electrons

18. A lone pair orbital for O3 with 1.8694 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

19. A lone pair orbital for O3 with 1.8168 electrons

20. A lone pair orbital for O4 with 1.9885 electrons

21. A lone pair orbital for O4 with 1.8774 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

22. A lone pair orbital for O4 with 1.8256 electrons

23. A lone pair orbital for O5 with 1.9886 electrons

24. A lone pair orbital for O5 with 1.8784 electrons
__made from a p-pi orbital ( 99.89% p 0.11% d)

25. A lone pair orbital for O5 with 1.8269 electrons

129. A antibonding orbital for Cl1-O2 with 0.3532 electrons
__has 52.93% Cl 1 character in a s0.57 p3 d0.07 hybrid
__has 47.07% O 2 character in a s0.21 p3 hybrid

130. A antibonding orbital for Cl1-O3 with 0.1367 electrons
__has 49.10% Cl 1 character in a sp2.44 d0.05 hybrid
__has 50.90% O 3 character in a s0.41 p3 hybrid

131. A antibonding orbital for Cl1-O4 with 0.1433 electrons
__has 48.68% Cl 1 character in a sp2.52 d0.05 hybrid
__has 51.32% O 4 character in a s0.38 p3 hybrid

132. A antibonding orbital for Cl1-O5 with 0.1436 electrons
__has 48.85% Cl 1 character in a sp2.53 d0.05 hybrid
__has 51.15% O 5 character in a s0.39 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 bonding donor orbital, 1, for Cl1-O2 with the antibonding acceptor orbital, 129, for Cl1-O2 is 24.3 kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-O4 with the antibonding acceptor orbital, 129, for Cl1-O2 is 23.2 kJ/mol.

The interaction of bonding donor orbital, 4, for Cl1-O5 with the antibonding acceptor orbital, 129, for Cl1-O2 is 23.6 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 131, for Cl1-O4 is 87.1 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O3 with the antibonding acceptor orbital, 132, for Cl1-O5 is 85.4 kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 129, for Cl1-O2 is 179. kJ/mol.

The interaction of the third lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 132, for Cl1-O5 is 20.6 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 130, for Cl1-O3 is 77.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O4 with the antibonding acceptor orbital, 132, for Cl1-O5 is 83.6 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 129, for Cl1-O2 is 177. kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 130, for Cl1-O3 is 22.0 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 130, for Cl1-O3 is 77.2 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 131, for Cl1-O4 is 83.7 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 129, for Cl1-O2 is 177. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O5 with the antibonding acceptor orbital, 130, for Cl1-O3 is 22.3 kJ/mol.

The interaction of antibonding donor orbital, 131, for Cl1-O4 with the antibonding acceptor orbital, 130, for Cl1-O3 is 152. kJ/mol.

The interaction of antibonding donor orbital, 132, for Cl1-O5 with the antibonding acceptor orbital, 130, for Cl1-O3 is 147. 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 ----- -0.697
28 ----- -0.781

27 ----- -2.809

26 ----- -4.659

25 -^-v- -8.483

24 -^-v- -8.681

23 -^-v- -9.461

22 -^-v- -10.22

21 -^-v- -10.34

20 -^-v- -10.60
19 -^-v- -10.62

18 -^-v- -12.59

17 -^-v- -14.80
16 -^-v- -14.83

15 -^-v- -16.26

14 -^-v- -18.86

13 -^-v- -26.83

12 -^-v- -27.74

11 -^-v- -27.91

10 -^-v- -33.36

9 -^-v- -200.0
8 -^-v- -200.1
7 -^-v- -200.1

6 -^-v- -258.2

5 -^-v- -509.0 4 -^-v- -509.0
3 -^-v- -509.1
2 -^-v- -509.1

1 -^-v- -2740.

## 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 = -761.5196666666 Hartrees