## AsO2- ion

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

## Atomic Charges and Dipole Moment

AS1 charge= 0.087
O2 charge=-0.543
O3 charge=-0.543
with a dipole moment of 3.41000 Debye

## Bond Lengths:

between AS1 and O2: distance=1.718 ang___ between AS1 and O3: distance=1.718 ang___

## Bond Angles:

for O3-AS1-O2: angle=114.3 deg___

## Bond Orders (Mulliken):

between AS1 and O2: order=1.482___ between AS1 and O3: order=1.482___

## 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 1.9990 electrons
__has 13.27% As 1 character in a p-pi orbital ( 96.95% p 3.05% d)
__has 86.73% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

2. A bonding orbital for As1-O2 with 1.9927 electrons
__has 22.33% As 1 character in a s0.59 p3 hybrid
__has 77.67% O 2 character in a s0.92 p3 hybrid

3. A bonding orbital for As1-O3 with 1.9927 electrons
__has 22.33% As 1 character in a s0.59 p3 hybrid
__has 77.67% O 3 character in a s0.92 p3 hybrid

20. A lone pair orbital for As1 with 1.9967 electrons
__made from a sp0.34 hybrid

21. A lone pair orbital for O2 with 1.9951 electrons
__made from a sp0.33 hybrid

22. A lone pair orbital for O2 with 1.9473 electrons
__made from a p3 hybrid

23. A lone pair orbital for O3 with 1.9951 electrons
__made from a sp0.33 hybrid

24. A lone pair orbital for O3 with 1.9473 electrons
__made from a p3 hybrid

25. A lone pair orbital for O3 with 1.7618 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

70. A antibonding orbital for As1-O2 with 0.2109 electrons
__has 86.73% As 1 character in a p-pi orbital ( 96.95% p 3.05% d)
__has 13.27% O 2 character in a p-pi orbital ( 99.85% p 0.15% d)

-With core pairs on:A A A A A A A A A A A A A A O 2 O 3 -

#### 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, 22, for O2 with the antibonding acceptor orbital, 72, for As1-O3 is 68.0 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O3 with the second antibonding acceptor orbital, 71, for As1-O2 is 68.0 kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O3 with the antibonding acceptor orbital, 70, for As1-O2 is 277. 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 ----- 9.170

28 ----- 5.888
27 ----- 5.629

26 ----- 2.596

25 -^-v- 0.074

24 -^-v- -0.318

23 -^-v- -0.807

22 -^-v- -2.422
21 -^-v- -2.498

20 -^-v- -2.988

19 -^-v- -7.250

18 -^-v- -15.88

17 -^-v- -17.07

16 -^-v- -36.99
15 -^-v- -37.08
14 -^-v- -37.09
13 -^-v- -37.14
12 -^-v- -37.21

11 -^-v- -127.5
10 -^-v- -127.6

9 -^-v- -127.7

8 -^-v- -178.7

7 -^-v- -499.7 6 -^-v- -499.7

5 -^-v- -1291.
4 -^-v- -1291. 3 -^-v- -1291.

2 -^-v- -1441.

1 -^-v- -11516

## 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 = -2386.3033967989 Hartrees

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