## Li+...(H2O)2

 H2 / LI4 O7 \ H6 H3 \ O1 / H5
The ion charge is 1.

## Atomic Charges and Dipole Moment

O1 charge=-1.112
H2 charge= 0.548
H3 charge= 0.543
LI4 charge= 1.041
H5 charge= 0.548
H6 charge= 0.544
O7 charge=-1.113
with a dipole moment of 0.23793 Debye

## Bond Lengths:

between O1 and H3: distance=0.977 ang___ between O1 and LI4: distance=2.097 ang___
between O1 and H5: distance=0.976 ang___ between H2 and O7: distance=0.977 ang___
between LI4 and O7: distance=2.095 ang___ between H6 and O7: distance=0.977 ang___

## Bond Angles:

for H3-O1-H2: angle=121.6 deg___ for LI4-O1-H2: angle=9.277 deg___
for H5-O1-H2: angle=131.9 deg___ for H6-H2-O1: angle=80.59 deg___
for O7-H2-O1: angle=43.51 deg___

## Bond Orders (Mulliken):

between O1 and H3: order=0.835___ between O1 and LI4: order=0.087___
between O1 and H5: order=0.833___ between H2 and O7: order=0.834___
between LI4 and O7: order=0.087___ between H6 and O7: order=0.834___

## 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-H3 with 1.9995 electrons
__has 75.90% O 1 character in a sp2.93 hybrid
__has 24.10% H 3 character in a s orbital

2. A bonding orbital for O1-H5 with 1.9995 electrons
__has 75.94% O 1 character in a sp2.92 hybrid
__has 24.06% H 5 character in a s orbital

3. A bonding orbital for H2-O7 with 1.9995 electrons
__has 24.07% H 2 character in a s orbital
__has 75.93% O 7 character in a sp2.93 hybrid

4. A bonding orbital for H6-O7 with 1.9995 electrons
__has 24.09% H 6 character in a s orbital
__has 75.91% O 7 character in a sp2.93 hybrid

8. A lone pair orbital for O1 with 1.9984 electrons

9. A lone pair orbital for O1 with 1.9917 electrons

11. A lone pair orbital for O7 with 1.9984 electrons

12. A lone pair orbital for O7 with 1.9917 electrons

-With core pairs on: O 1 Li 4 O 7 -

#### 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, 9, for O1 with the lone pair acceptor orbital, 10, for Li4 is 24.0 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O7 with the lone pair acceptor orbital, 10, for Li4 is 24.0 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.

15 ----- -3.253

14 ----- -3.440

13 ----- -4.221

12 ----- -5.673

11 -^-v- -12.96
10 -^-v- -12.98

9 -^-v- -15.61
8 -^-v- -15.65

7 -^-v- -18.70 6 -^-v- -18.70

5 -^-v- -30.57 4 -^-v- -30.58

3 -^-v- -56.13

2 -^-v- -512.1 1 -^-v- -512.1

## 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 = -160.2897130831 Hartrees