## (LiNH2)2, Lithium amide dimer

 H5 LI3 H8 \ / | / H4 - N1 N2 - H7 | / LI6
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

N1 charge=-1.402
N2 charge=-1.412
LI3 charge= 0.761
H4 charge= 0.323
H5 charge= 0.319
LI6 charge= 0.761
H7 charge= 0.322
H8 charge= 0.327
with a dipole moment of 0.00048 Debye

## Bond Lengths:

between N1 and LI3: distance=2.009 ang___ between N1 and H4: distance=1.027 ang___
between N1 and H5: distance=1.029 ang___ between N1 and LI6: distance=2.032 ang___
between N2 and LI3: distance=2.032 ang___ between N2 and LI6: distance=2.009 ang___
between N2 and H7: distance=1.029 ang___ between N2 and H8: distance=1.027 ang___

## Bond Angles:

for LI3-N1-N2: angle=36.93 deg___ for H4-N1-N2: angle=129.1 deg___
for H5-N1-N2: angle=127.0 deg___ for LI6-N2-N1: angle=36.93 deg___
for H7-N2-N1: angle=127.0 deg___ for H8-N2-N1: angle=129.0 deg___

## Bond Orders (Mulliken):

between N1 and LI3: order=0.228___ between N1 and H4: order=0.930___
between N1 and H5: order=0.931___ between N1 and LI6: order=0.223___
between N2 and LI3: order=0.223___ between N2 and LI6: order=0.228___
between N2 and H7: order=0.931___ between N2 and H8: order=0.930___

## 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 N1-H4 with 1.9989 electrons
__has 66.72% N 1 character in a sp2.77 hybrid
__has 33.28% H 4 character in a s orbital

2. A bonding orbital for N1-H5 with 1.9989 electrons
__has 66.66% N 1 character in a sp2.80 hybrid
__has 33.34% H 5 character in a s orbital

3. A bonding orbital for N2-H7 with 1.9989 electrons
__has 66.66% N 2 character in a sp2.80 hybrid
__has 33.34% H 7 character in a s orbital

4. A bonding orbital for N2-H8 with 1.9989 electrons
__has 66.72% N 2 character in a sp2.77 hybrid
__has 33.28% H 8 character in a s orbital

9. A lone pair orbital for N1 with 1.9663 electrons
__made from a p3 hybrid

10. A lone pair orbital for N1 with 1.9543 electrons
__made from a sp1.14 hybrid

11. A lone pair orbital for N2 with 1.9663 electrons
__made from a p3 hybrid

12. A lone pair orbital for N2 with 1.9543 electrons
__made from a sp1.13 hybrid

-With core pairs on: N 1 N 2 Li 3 Li 6 -

#### 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 N1-H4 with the lone pair acceptor orbital, 13, for Li3 is 4.43 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-H5 with the lone pair acceptor orbital, 13, for Li3 is 4.56 kJ/mol.

The interaction of lone pair donor orbital, 9, for N1 with the lone pair acceptor orbital, 13, for Li3 is 33.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for N1 with the lone pair acceptor orbital, 13, for Li3 is 59.3 kJ/mol.

The interaction of bonding donor orbital, 1, for N1-H4 with the lone pair acceptor orbital, 14, for Li6 is 4.10 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-H5 with the lone pair acceptor orbital, 14, for Li6 is 4.30 kJ/mol.

The interaction of lone pair donor orbital, 9, for N1 with the lone pair acceptor orbital, 14, for Li6 is 17.0 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for N1 with the lone pair acceptor orbital, 14, for Li6 is 70.3 kJ/mol.

The interaction of bonding donor orbital, 3, for N2-H7 with the lone pair acceptor orbital, 13, for Li3 is 4.30 kJ/mol.

The interaction of bonding donor orbital, 4, for N2-H8 with the lone pair acceptor orbital, 13, for Li3 is 4.10 kJ/mol.

The interaction of lone pair donor orbital, 11, for N2 with the lone pair acceptor orbital, 13, for Li3 is 17.1 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N2 with the lone pair acceptor orbital, 13, for Li3 is 70.2 kJ/mol.

The interaction of bonding donor orbital, 3, for N2-H7 with the lone pair acceptor orbital, 14, for Li6 is 4.56 kJ/mol.

The interaction of bonding donor orbital, 4, for N2-H8 with the lone pair acceptor orbital, 14, for Li6 is 4.43 kJ/mol.

The interaction of lone pair donor orbital, 11, for N2 with the lone pair acceptor orbital, 14, for Li6 is 33.8 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N2 with the lone pair acceptor orbital, 14, for Li6 is 59.4 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.

16 ----- 1.738

15 ----- 0.768

14 ----- -0.055

13 ----- -0.979

12 -^-v- -4.460 11 -^-v- -4.464

10 -^-v- -6.277

9 -^-v- -7.153

8 -^-v- -9.410
7 -^-v- -9.502

6 -^-v- -18.15
5 -^-v- -18.19

4 -^-v- -48.59
3 -^-v- -48.63

2 -^-v- -374.7 1 -^-v- -374.7

## 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 = -127.0604530446 Hartrees