## AsO3- ion

 O3 \\ AS1 = O2 // O4
The ion charge is -1.

## Atomic Charges and Dipole Moment

AS1 charge= 0.805
O2 charge=-0.601
O3 charge=-0.601
O4 charge=-0.602
with a dipole moment of 0.01081 Debye

## Bond Lengths:

between AS1 and O2: distance=1.690 ang___ between AS1 and O3: distance=1.689 ang___
between AS1 and O4: distance=1.690 ang___ between O2 and O3: distance=2.927 ang___
between O2 and O4: distance=2.930 ang___ between O3 and O4: distance=2.922 ang___

## Bond Angles:

for O3-AS1-O2: angle=120.0 deg___ for O4-AS1-O2: angle=120.2 deg___

## Bond Orders (Mulliken):

between AS1 and O2: order=1.466___ between AS1 and O3: order=1.469___
between AS1 and O4: order=1.467___ between O2 and O3: order=0.066___
between O2 and O4: order=0.066___ between O3 and O4: order=0.066___

## 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 As1-O2 with 1.9643 electrons
__has 28.03% As 1 character in a sp1.97 hybrid
__has 71.97% O 2 character in a s0.61 p3 hybrid

2. A bonding orbital for As1-O3 with 1.9646 electrons
__has 27.95% As 1 character in a sp1.97 hybrid
__has 72.05% O 3 character in a s0.62 p3 hybrid

3. A bonding orbital for As1-O4 with 1.9645 electrons
__has 28.00% As 1 character in a sp1.97 hybrid
__has 72.00% O 4 character in a s0.61 p3 hybrid

21. A lone pair orbital for As1 with 0.4775 electrons
__made from a p-pi orbital (100.00% p)

22. A lone pair orbital for O2 with 1.9811 electrons

23. A lone pair orbital for O2 with 1.9438 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

24. A lone pair orbital for O2 with 1.8309 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

25. A lone pair orbital for O3 with 1.9812 electrons

26. A lone pair orbital for O3 with 1.9439 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

27. A lone pair orbital for O3 with 1.8300 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

28. A lone pair orbital for O4 with 1.9812 electrons

29. A lone pair orbital for O4 with 1.9440 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

30. A lone pair orbital for O4 with 1.8306 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

-With core pairs on:A A A A A A A A A A A A A A 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, 1, for As1-O2 with the antibonding acceptor orbital, 90, for As1-O3 is 40.3 kJ/mol.

The interaction of bonding donor orbital, 1, for As1-O2 with the antibonding acceptor orbital, 91, for As1-O4 is 40.3 kJ/mol.

The interaction of bonding donor orbital, 2, for As1-O3 with the antibonding acceptor orbital, 89, for As1-O2 is 39.9 kJ/mol.

The interaction of bonding donor orbital, 2, for As1-O3 with the antibonding acceptor orbital, 91, for As1-O4 is 39.9 kJ/mol.

The interaction of bonding donor orbital, 3, for As1-O4 with the antibonding acceptor orbital, 89, for As1-O2 is 40.1 kJ/mol.

The interaction of bonding donor orbital, 3, for As1-O4 with the antibonding acceptor orbital, 90, for As1-O3 is 40.0 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the antibonding acceptor orbital, 90, for As1-O3 is 51.7 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the antibonding acceptor orbital, 91, for As1-O4 is 51.8 kJ/mol.

The interaction of the third lone pair donor orbital, 24, for O2 with the lone pair acceptor orbital, 21, for As1 is 300. kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 89, for As1-O2 is 51.9 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O3 with the antibonding acceptor orbital, 91, for As1-O4 is 51.7 kJ/mol.

The interaction of the third lone pair donor orbital, 27, for O3 with the lone pair acceptor orbital, 21, for As1 is 303. kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 89, for As1-O2 is 51.8 kJ/mol.

The interaction of the second lone pair donor orbital, 29, for O4 with the antibonding acceptor orbital, 90, for As1-O3 is 51.6 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for O4 with the lone pair acceptor orbital, 21, for As1 is 301. 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 ----- 6.866 32 ----- 6.840

31 ----- 2.718

30 ----- 2.220

29 -^-v- -1.175

28 -^-v- -1.945 27 -^-v- -1.951

26 -^-v- -2.059 25 -^-v- -2.062

24 -^-v- -4.172

23 -^-v- -4.605 22 -^-v- -4.610

21 -^-v- -8.127

20 -^-v- -17.38 19 -^-v- -17.39

18 -^-v- -19.08

17 -^-v- -39.08 16 -^-v- -39.09
15 -^-v- -39.10 14 -^-v- -39.10

13 -^-v- -39.22

12 -^-v- -129.6 11 -^-v- -129.6

10 -^-v- -129.8

9 -^-v- -180.7

8 -^-v- -501.1 7 -^-v- -501.1 6 -^-v- -501.1

5 -^-v- -1293. 4 -^-v- -1293.
3 -^-v- -1293.

2 -^-v- -1443.

1 -^-v- -11518

## 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 = -2461.5474588202 Hartrees