GaH2NH2, gallaneamine

H3H6
\ /
GA1 - N2
/ \
H4H5
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

GA1 charge= 0.413
N2 charge=-0.986
H3 charge=-0.102
H4 charge=-0.102
H5 charge= 0.389
H6 charge= 0.388
with a dipole moment of 0.96408 Debye

Bond Lengths:

between GA1 and N2: distance=1.843 ang___ between GA1 and H3: distance=1.566 ang___
between GA1 and H4: distance=1.565 ang___ between N2 and H5: distance=1.017 ang___
between N2 and H6: distance=1.018 ang___

Bond Angles:

for H3-GA1-N2: angle=115.7 deg___ for H4-GA1-N2: angle=115.7 deg___
for H5-N2-GA1: angle=123.3 deg___ for H6-N2-GA1: angle=122.8 deg___

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Bond Orders (Mulliken):

between GA1 and N2: order=1.150___ between GA1 and H3: order=0.947___
between GA1 and H4: order=0.947___ between N2 and H5: order=0.906___
between N2 and H6: order=0.906___

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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 Ga1-N2 with 1.9897 electrons
__has 14.01% Ga 1 character in a sp2.23 hybrid
__has 85.99% N 2 character in a sp1.49 hybrid

2. A bonding orbital for Ga1-H3 with 1.9696 electrons
__has 30.98% Ga 1 character in a sp1.86 hybrid
__has 69.02% H 3 character in a s orbital

3. A bonding orbital for Ga1-H4 with 1.9696 electrons
__has 30.97% Ga 1 character in a sp1.86 hybrid
__has 69.03% H 4 character in a s orbital

4. A bonding orbital for N2-H5 with 1.9988 electrons
__has 71.23% N 2 character in a sp2.34 hybrid
__has 28.77% H 5 character in a s orbital

5. A bonding orbital for N2-H6 with 1.9988 electrons
__has 71.22% N 2 character in a sp2.36 hybrid
__has 28.78% H 6 character in a s orbital

22. A lone pair orbital for N2 with 1.9022 electrons
__made from a p3 hybrid

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

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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, 2, for Ga1-H3 with the antibonding acceptor orbital, 69, for Ga1-N2 is 34.6 kJ/mol.

The interaction of bonding donor orbital, 2, for Ga1-H3 with the antibonding acceptor orbital, 71, for Ga1-H4 is 31.0 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-H4 with the antibonding acceptor orbital, 69, for Ga1-N2 is 34.8 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-H4 with the antibonding acceptor orbital, 70, for Ga1-H3 is 31.0 kJ/mol.

The interaction of lone pair donor orbital, 22, for N2 with the lone pair acceptor orbital, 21, for Ga1 is 142. kJ/mol.

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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 ----- 1.553

24 ----- 0.834


23 ----- -0.249


22 ----- -1.762


21 -^-v- -6.119


20 -^-v- -7.276

19 -^-v- -8.274


18 -^-v- -11.50

17 -^-v- -11.73


16 -^-v- -19.69

15 -^-v- -20.63
14 -^-v- -20.69
13 -^-v- -20.71
12 -^-v- -20.79

11 -^-v- -21.27


10 -^-v- -98.75
9 -^-v- -98.77

8 -^-v- -99.08


7 -^-v- -143.9


6 -^-v- -376.8


5 -^-v- -1094.
4 -^-v- -1094.
3 -^-v- -1094.


2 -^-v- -1233.


1 -^-v- -10076

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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 = -1981.9263501443 Hartrees

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