## AsH2OH, hydroxylarsine

 H3 H4 \ | O1 - AS2 - H5
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

O1 charge=-0.546
AS2 charge= 0.088
H3 charge= 0.386
H4 charge= 0.035
H5 charge= 0.035
with a dipole moment of 2.24484 Debye

## Bond Lengths:

between O1 and AS2: distance=1.854 ang___ between O1 and H3: distance=0.976 ang___
between AS2 and H4: distance=1.559 ang___ between AS2 and H5: distance=1.558 ang___

## Bond Angles:

for H3-O1-AS2: angle=109.8 deg___ for H4-AS2-O1: angle=98.00 deg___
for H5-AS2-O1: angle=97.75 deg___

## Bond Orders (Mulliken):

between O1 and AS2: order=0.827___ between O1 and H3: order=0.860___
between AS2 and H4: order=0.983___ between AS2 and H5: order=0.983___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-As2 with 1.9943 electrons
__has 79.54% O 1 character in a s0.89 p3 hybrid
__has 20.46% As 2 character in a s0.37 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9981 electrons
__has 76.04% O 1 character in a s0.97 p3 hybrid
__has 23.96% H 3 character in a s orbital

3. A bonding orbital for As2-H4 with 1.9877 electrons
__has 43.33% As 2 character in a s0.42 p3 d0.05 hybrid
__has 56.67% H 4 character in a s orbital

4. A bonding orbital for As2-H5 with 1.9879 electrons
__has 43.41% As 2 character in a s0.43 p3 d0.05 hybrid
__has 56.59% H 5 character in a s orbital

20. A lone pair orbital for O1 with 1.9937 electrons

21. A lone pair orbital for O1 with 1.9768 electrons

22. A lone pair orbital for As2 with 1.9955 electrons

-With core pairs on: O 1 A A A A A A A A A A A A A A -

#### 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, 3, for As2-H4 with the antibonding acceptor orbital, 65, for O1-As2 is 25.0 kJ/mol.

The interaction of bonding donor orbital, 4, for As2-H5 with the antibonding acceptor orbital, 65, for O1-As2 is 24.1 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.

26 ----- 1.863

25 ----- 0.832

24 ----- 0.026

23 ----- -1.730

22 -^-v- -6.804

21 -^-v- -6.927

20 -^-v- -8.564

19 -^-v- -9.420

18 -^-v- -11.85

17 -^-v- -15.81

16 -^-v- -24.35

15 -^-v- -42.56
14 -^-v- -42.61
13 -^-v- -42.68
12 -^-v- -42.76
11 -^-v- -42.81

10 -^-v- -133.1

9 -^-v- -133.2

8 -^-v- -133.3

7 -^-v- -184.3

6 -^-v- -506.5

5 -^-v- -1296.
4 -^-v- -1296.
3 -^-v- -1296.

2 -^-v- -1447.

1 -^-v- -11522

## 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 = -2312.7866511310 Hartrees