## BrO3+

 O3 - O4 \ | BR1 = O2
The ion charge is 1.

## Atomic Charges and Dipole Moment

BR1 charge= 1.037
O2 charge=-0.065
O3 charge= 0.013
O4 charge= 0.013
with a dipole moment of 1.77547 Debye

## Bond Lengths:

between BR1 and O2: distance=1.633 ang___ between BR1 and O3: distance=1.900 ang___
between BR1 and O4: distance=1.894 ang___ between O2 and O3: distance=2.984 ang___
between O2 and O4: distance=2.970 ang___ between O3 and O4: distance=1.521 ang___

## Bond Angles:

for O3-BR1-O2: angle=115.0 deg___ for O4-BR1-O2: angle=114.5 deg___

## Bond Orders (Mulliken):

between BR1 and O2: order=1.674___ between BR1 and O3: order=0.924___
between BR1 and O4: order=0.928___ between O2 and O3: order=0.128___
between O2 and O4: order=0.126___ between O3 and O4: order=1.013___

## 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 Br1-O2 with 1.9890 electrons
__has 48.06% Br 1 character in a s0.61 p3 hybrid
__has 51.94% O 2 character in a s0.29 p3 hybrid

2. A bonding orbital for Br1-O3 with 1.9783 electrons
__has 44.88% Br 1 character in a s0.12 p3 hybrid
__has 55.12% O 3 character in a s0.08 p3 hybrid

3. A bonding orbital for Br1-O4 with 1.9789 electrons
__has 44.77% Br 1 character in a s0.12 p3 hybrid
__has 55.23% O 4 character in a s0.08 p3 hybrid

4. A bonding orbital for O3-O4 with 1.9932 electrons
__has 49.89% O 3 character in a s0.20 p3 hybrid
__has 50.11% O 4 character in a s0.21 p3 hybrid

22. A lone pair orbital for Br1 with 1.9988 electrons

23. A lone pair orbital for O2 with 1.9986 electrons

24. A lone pair orbital for O2 with 1.8333 electrons
__made from a s0.10 p3 hybrid

25. A lone pair orbital for O2 with 1.7716 electrons

26. A lone pair orbital for O3 with 1.9961 electrons

27. A lone pair orbital for O3 with 1.9864 electrons

28. A lone pair orbital for O4 with 1.9961 electrons

29. A lone pair orbital for O4 with 1.9860 electrons

89. A antibonding orbital for Br1-O3 with 0.1902 electrons
__has 55.12% Br 1 character in a s0.12 p3 hybrid
__has 44.88% O 3 character in a s0.08 p3 hybrid

90. A antibonding orbital for Br1-O4 with 0.1854 electrons
__has 55.23% Br 1 character in a s0.12 p3 hybrid
__has 44.77% O 4 character in a s0.08 p3 hybrid

-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 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 bonding donor orbital, 2, for Br1-O3 with the antibonding acceptor orbital, 90, for Br1-O4 is 20.7 kJ/mol.

The interaction of bonding donor orbital, 3, for Br1-O4 with the antibonding acceptor orbital, 89, for Br1-O3 is 20.2 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 89, for Br1-O3 is 92.8 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O2 with the antibonding acceptor orbital, 90, for Br1-O4 is 107. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O2 with the antibonding acceptor orbital, 89, for Br1-O3 is 130. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O2 with the antibonding acceptor orbital, 90, for Br1-O4 is 109. 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.

33 ----- -10.15

32 ----- -10.56

31 ----- -12.19

30 ----- -13.26

29 -^-v- -14.13

28 -^-v- -16.34

27 -^-v- -16.62

26 -^-v- -17.41

25 -^-v- -19.41

24 -^-v- -19.93

23 -^-v- -20.37

22 -^-v- -21.33

21 -^-v- -27.92

20 -^-v- -29.06

19 -^-v- -34.86

18 -^-v- -37.25

17 -^-v- -82.12 16 -^-v- -82.12

15 -^-v- -82.29
14 -^-v- -82.34
13 -^-v- -82.36

12 -^-v- -185.3
11 -^-v- -185.4

10 -^-v- -185.6

9 -^-v- -242.8

8 -^-v- -517.0

7 -^-v- -517.4
6 -^-v- -517.4

5 -^-v- -1531.
4 -^-v- -1531.
3 -^-v- -1531.

2 -^-v- -1694.

1 -^-v- -13081

## 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 = -2799.0799536665 Hartrees