HN3

H3
\
N1 - N2
///
N4
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=-0.586
N2 charge= 0.577
H3 charge= 0.350
N4 charge=-0.341
with a dipole moment of 2.14190 Debye

Bond Lengths:

between N1 and N2: distance=1.242 ang___ between N1 and H3: distance=1.028 ang___
between N1 and N4: distance=2.386 ang___ between N2 and H3: distance=1.890 ang___
between N2 and N4: distance=1.150 ang___ between H3 and N4: distance=2.988 ang___

Bond Angles:

for H3-N1-N2: angle=112.4 deg___ for N4-N2-N1: angle=171.8 deg___

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Bond Orders (Mulliken):

between N1 and N2: order=0.940___ between N1 and H3: order=0.702___
between N1 and N4: order=0.711___ between N2 and H3: order=0.124___
between N2 and N4: order=2.661___ between H3 and N4: order=0.061___

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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. 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 N1-N2 with 1.9964 electrons
__has 41.29% N 1 character in a sp2.83 hybrid
__has 58.71% N 2 character in a sp0.99 hybrid

2. A bonding orbital for N1-H3 with 1.9432 electrons
__has 67.98% N 1 character in a s0.84 p3 hybrid
__has 32.02% H 3 character in a s orbital

3. A bonding orbital for N2-N4 with 1.9976 electrons
__has 57.48% N 2 character in a sp1.05 hybrid
__has 42.52% N 4 character in a sp2.23 hybrid

4. A bonding orbital for N2-N4 with 1.9962 electrons
__has 45.22% N 2 character in a p-pi orbital ( 99.73% p 0.27% d)
__has 54.78% N 4 character in a p-pi orbital ( 99.64% p 0.36% d)

5. A bonding orbital for N2-N4 with 1.9872 electrons
__has 58.67% N 2 character in a p3 hybrid
__has 41.33% N 4 character in a p3 hybrid

9. A lone pair orbital for N1 with 1.8787 electrons
__made from a sp0.91 hybrid

10. A lone pair orbital for N1 with 1.5478 electrons
__made from a p-pi orbital ( 99.79% p 0.21% d)

11. A lone pair orbital for N4 with 1.9754 electrons
__made from a sp0.46 hybrid

77. A antibonding orbital for N2-N4 with 0.4382 electrons
__has 54.78% N 2 character in a p-pi orbital ( 99.73% p 0.27% d)
__has 45.22% N 4 character in a p-pi orbital ( 99.64% p 0.36% d)

78. A antibonding orbital for N2-N4 with 0.1444 electrons
__has 41.33% N 2 character in a p3 hybrid
__has 58.67% N 4 character in a p3 hybrid

-With core pairs on: N 1 N 2 N 4 -

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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 N1-H3 with the antibonding acceptor orbital, 76, for N2-N4 is 22.5 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-H3 with the third antibonding acceptor orbital, 78, for N2-N4 is 80.6 kJ/mol.

The interaction of the third bonding donor orbital, 5, for N2-N4 with the antibonding acceptor orbital, 75, for N1-H3 is 26.2 kJ/mol.

The interaction of lone pair donor orbital, 9, for N1 with the antibonding acceptor orbital, 76, for N2-N4 is 79.2 kJ/mol.

The interaction of lone pair donor orbital, 9, for N1 with the third antibonding acceptor orbital, 78, for N2-N4 is 90.8 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for N1 with the second antibonding acceptor orbital, 77, for N2-N4 is 932. kJ/mol.

The interaction of lone pair donor orbital, 11, for N4 with the antibonding acceptor orbital, 74, for N1-N2 is 92.7 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.

15 ----- 4.221

14 ----- 1.030


13 ----- -1.237


12 ----- -2.317


11 -^-v- -6.946


10 -^-v- -8.099


9 -^-v- -10.94


8 -^-v- -12.77
7 -^-v- -12.80


6 -^-v- -15.81


5 -^-v- -24.72


4 -^-v- -28.70


3 -^-v- -378.9

2 -^-v- -379.3


1 -^-v- -382.1

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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 = -164.8597620132 Hartrees

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