## Mg(OH)2, Magnesium hydroxide

 H5 - O1 - MG2 - O3 - 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=-1.046
MG2 charge= 1.256
O3 charge=-1.045
H4 charge= 0.416
H5 charge= 0.418
with a dipole moment of 0.01372 Debye

## Bond Lengths:

between O1 and MG2: distance=1.820 ang___ between O1 and O3: distance=3.640 ang___
between O1 and H5: distance=0.965 ang___ between MG2 and O3: distance=1.820 ang___
between O3 and H4: distance=0.965 ang___

## Bond Angles:

for O3-MG2-O1: angle=179.9 deg___ for H4-O3-MG2: angle=137.2 deg___
for H5-O1-MG2: angle=137.6 deg___

## Bond Orders (Mulliken):

between O1 and MG2: order=0.624___ between O1 and O3: order=-0.073___
between O1 and H5: order=0.864___ between MG2 and O3: order=0.625___
between O3 and H4: order=0.864___

## 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 O1-H5 with 1.9991 electrons
__has 73.88% O 1 character in a sp2.64 hybrid
__has 26.12% H 5 character in a s orbital

2. A bonding orbital for O3-H4 with 1.9991 electrons
__has 73.87% O 3 character in a sp2.64 hybrid
__has 26.13% H 4 character in a s orbital

10. A lone pair orbital for O1 with 1.9961 electrons
__made from a sp1.93 hybrid

11. A lone pair orbital for O1 with 1.9932 electrons
__made from a p-pi orbital ( 99.98% p)

12. A lone pair orbital for O1 with 1.9534 electrons
__made from a sp1.58 hybrid

14. A lone pair orbital for O3 with 1.9961 electrons
__made from a sp1.90 hybrid

15. A lone pair orbital for O3 with 1.9932 electrons
__made from a p-pi orbital ( 99.98% p)

16. A lone pair orbital for O3 with 1.9531 electrons
__made from a sp1.60 hybrid

-With core pairs on: O 1 Mg 2 Mg 2 Mg 2 Mg 2 Mg 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 bonding donor orbital, 1, for O1-H5 with the lone pair acceptor orbital, 13, for Mg2 is 3.47 kJ/mol.

The interaction of lone pair donor orbital, 10, for O1 with the lone pair acceptor orbital, 13, for Mg2 is 12.9 kJ/mol.

The interaction of the third lone pair donor orbital, 12, for O1 with the lone pair acceptor orbital, 13, for Mg2 is 134. kJ/mol.

The interaction of bonding donor orbital, 2, for O3-H4 with the lone pair acceptor orbital, 13, for Mg2 is 3.51 kJ/mol.

The interaction of lone pair donor orbital, 14, for O3 with the lone pair acceptor orbital, 13, for Mg2 is 13.0 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the lone pair acceptor orbital, 13, for Mg2 is 134. 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.

19 ----- 1.996

18 ----- 0.926

17 ----- 0.651

16 ----- -2.053

15 -^-v- -6.278

14 -^-v- -6.425

13 -^-v- -6.566

12 -^-v- -6.683

11 -^-v- -10.54

10 -^-v- -10.95

9 -^-v- -22.41
8 -^-v- -22.51

7 -^-v- -46.81

6 -^-v- -47.21
5 -^-v- -47.25

4 -^-v- -79.30

3 -^-v- -504.9 2 -^-v- -504.9

1 -^-v- -1251.

## 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 = -351.8688150579 Hartrees