## GaH2OH, hydroxyl gallane

 H3 H5 \ / O1 - GA2 \ H4
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=-0.668
GA2 charge= 0.504
H3 charge= 0.388
H4 charge=-0.087
H5 charge=-0.137
with a dipole moment of 1.73537 Debye

## Bond Lengths:

between O1 and GA2: distance=1.839 ang___ between O1 and H3: distance=0.974 ang___
between GA2 and H4: distance=1.564 ang___ between GA2 and H5: distance=1.575 ang___

## Bond Angles:

for H3-O1-GA2: angle=110.1 deg___ for H4-GA2-O1: angle=114.1 deg___
for H5-GA2-O1: angle=116.9 deg___

## Bond Orders (Mulliken):

between O1 and GA2: order=0.994___ between O1 and H3: order=0.875___
between GA2 and H4: order=0.961___ between GA2 and H5: order=0.957___

## 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-Ga2 with 1.9889 electrons
__has 88.58% O 1 character in a sp2.27 hybrid
__has 11.42% Ga 2 character in a sp2.39 hybrid

2. A bonding orbital for O1-H3 with 1.9981 electrons
__has 75.51% O 1 character in a s0.92 p3 hybrid
__has 24.49% H 3 character in a s orbital

3. A bonding orbital for Ga2-H4 with 1.9660 electrons
__has 30.53% Ga 2 character in a sp1.74 hybrid
__has 69.47% H 4 character in a s orbital

4. A bonding orbital for Ga2-H5 with 1.9611 electrons
__has 29.87% Ga 2 character in a sp1.87 hybrid
__has 70.13% H 5 character in a s orbital

20. A lone pair orbital for O1 with 1.9931 electrons

21. A lone pair orbital for O1 with 1.9476 electrons

-With core pairs on: O 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 -

#### 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 Ga2-H4 with the antibonding acceptor orbital, 65, for O1-Ga2 is 39.3 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga2-H4 with the antibonding acceptor orbital, 68, for Ga2-H5 is 38.7 kJ/mol.

The interaction of bonding donor orbital, 4, for Ga2-H5 with the antibonding acceptor orbital, 65, for O1-Ga2 is 59.0 kJ/mol.

The interaction of bonding donor orbital, 4, for Ga2-H5 with the antibonding acceptor orbital, 67, for Ga2-H4 is 38.3 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O1 with the lone pair acceptor orbital, 22, for Ga2 is 85.6 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.

25 ----- 1.508

24 ----- 0.406

23 ----- -0.869

22 ----- -2.333

21 -^-v- -7.300
20 -^-v- -7.354

19 -^-v- -8.073

18 -^-v- -10.26

17 -^-v- -12.19

16 -^-v- -20.99

15 -^-v- -21.22
14 -^-v- -21.29
13 -^-v- -21.32
12 -^-v- -21.42

11 -^-v- -24.02

10 -^-v- -99.33
9 -^-v- -99.38

8 -^-v- -99.70

7 -^-v- -144.5

6 -^-v- -506.2

5 -^-v- -1095.
4 -^-v- -1095.
3 -^-v- -1095.

2 -^-v- -1233.

1 -^-v- -10076

## 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 = -2001.8105275784 Hartrees