## BeHOH

 H3 \ O1 - Be2 - 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=-0.760
BE2 charge= 0.630
H3 charge= 0.383
H4 charge=-0.253
with a dipole moment of 1.29235 Debye

## Bond Lengths:

between O1 and BE2: distance=1.493 ang___ between O1 and H3: distance=0.964 ang___
between BE2 and H4: distance=1.395 ang___

## Bond Angles:

for H3-O1-BE2: angle=134.3 deg___ for H4-BE2-O1: angle=176.4 deg___

## Bond Orders (Mulliken):

between O1 and BE2: order=0.954___ between O1 and H3: order=0.849___
between BE2 and H4: order=0.953___

## 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-Be2 with 1.9822 electrons
__has 95.46% O 1 character in a sp1.15 hybrid
__has 4.54% Be 2 character in a sp1.05 hybrid

2. A bonding orbital for O1-H3 with 1.9980 electrons
__has 75.21% O 1 character in a sp2.63 hybrid
__has 24.79% H 3 character in a s orbital

3. A bonding orbital for Be2-H4 with 1.9295 electrons
__has 16.88% Be 2 character in a sp0.96 hybrid
__has 83.12% H 4 character in a s orbital

6. A lone pair orbital for O1 with 1.9895 electrons

7. A lone pair orbital for O1 with 1.9814 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: O 1 Be 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, 1, for O1-Be2 with the antibonding acceptor orbital, 60, for Be2-H4 is 84.4 kJ/mol.

The interaction of bonding donor orbital, 3, for Be2-H4 with the antibonding acceptor orbital, 58, for O1-Be2 is 209. 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.

11 ----- 2.679

10 ----- 0.805

9 ----- 0.468

8 ----- -0.304

7 -^-v- -7.424

6 -^-v- -7.623

5 -^-v- -8.133

4 -^-v- -12.34

3 -^-v- -23.73

2 -^-v- -105.6

1 -^-v- -505.9

## 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 = -91.1866301717 Hartrees