HOO=N

H3
|
O1 - O2
\ ||
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

O1 charge=-0.576
O2 charge= 0.201
H3 charge= 0.326
N4 charge= 0.049
with a dipole moment of 2.48207 Debye

Bond Lengths:

between O1 and O2: distance=1.904 ang___ between O1 and H3: distance=0.983 ang___
between O1 and N4: distance=2.628 ang___ between O2 and N4: distance=1.139 ang___

Bond Angles:

for H3-O1-O2: angle=99.28 deg___ for N4-O2-O1: angle=117.1 deg___

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Bond Orders (Mulliken):

between O1 and O2: order=0.365___ between O1 and H3: order=0.894___
between O1 and N4: order=0.380___ between O2 and N4: order=2.024___

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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 O1-H3 with 1.9986 electrons
__has 71.53% O 1 character in a s0.88 p3 hybrid
__has 28.47% H 3 character in a s orbital

2. A bonding orbital for O2-N4 with 1.9998 electrons
__has 74.34% O 2 character in a p-pi orbital ( 99.75% p 0.25% d)
__has 25.66% N 4 character in a p-pi orbital ( 99.06% p 0.94% d)

3. A bonding orbital for O2-N4 with 1.9955 electrons
__has 58.84% O 2 character in a sp2.82 hybrid
__has 41.16% N 4 character in a sp2.72 hybrid

4. A bonding orbital for O2-N4 with 1.9936 electrons
__has 51.76% O 2 character in a s0.32 p3 hybrid
__has 48.24% N 4 character in a p3 hybrid

8. A lone pair orbital for O1 with 1.9991 electrons
__made from a sp0.32 hybrid

9. A lone pair orbital for O1 with 1.9920 electrons
__made from a p-pi orbital ( 99.97% p)

10. A lone pair orbital for O1 with 1.3925 electrons
__made from a s0.06 p3 hybrid

11. A lone pair orbital for O2 with 1.9952 electrons
__made from a sp0.54 hybrid

12. A lone pair orbital for N4 with 1.9973 electrons
__made from a sp0.35 hybrid

78. A antibonding orbital for O2-N4 with 0.5348 electrons
__has 48.24% O 2 character in a s0.32 p3 hybrid
__has 51.76% N 4 character in a p3 hybrid

-With core pairs on: O 1 O 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 lone pair donor orbital, 8, for O1 with the third lone pair acceptor orbital, 10, for O1 is 27.8 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-H3 with the second antibonding acceptor orbital, 77, for O2-N4 is 5.18 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-H3 with the third antibonding acceptor orbital, 78, for O2-N4 is 2.67 kJ/mol.

The interaction of lone pair donor orbital, 8, for O1 with the second antibonding acceptor orbital, 77, for O2-N4 is 3.47 kJ/mol.

The interaction of lone pair donor orbital, 8, for O1 with the third antibonding acceptor orbital, 78, for O2-N4 is 13.2 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O1 with the antibonding acceptor orbital, 76, for O2-N4 is 8.24 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O1 with the second antibonding acceptor orbital, 77, for O2-N4 is 27.2 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O1 with the third antibonding acceptor orbital, 78, for O2-N4 is 682. kJ/mol.

The interaction of the third bonding donor orbital, 4, for O2-N4 with the third lone pair acceptor orbital, 10, for O1 is 42.3 kJ/mol.

The interaction of lone pair donor orbital, 11, for O2 with the third lone pair acceptor orbital, 10, for O1 is 27.6 kJ/mol.

The interaction of the third bonding donor orbital, 4, for O2-N4 with the third antibonding acceptor orbital, 78, for O2-N4 is 37.7 kJ/mol.

The interaction of lone pair donor orbital, 11, for O2 with the third antibonding acceptor orbital, 78, for O2-N4 is 36.2 kJ/mol.

The interaction of the third antibonding donor orbital, 78, for O2-N4 with the second antibonding acceptor orbital, 77, for O2-N4 is 104. 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.

16 ----- 4.516

15 ----- 1.680


14 ----- -4.167

13 ----- -5.104


12 -^-v- -6.519
11 -^-v- -6.612


10 -^-v- -9.774


9 -^-v- -12.70


8 -^-v- -14.34
7 -^-v- -14.38


6 -^-v- -17.67


5 -^-v- -23.07


4 -^-v- -33.17


3 -^-v- -382.0


2 -^-v- -506.0


1 -^-v- -512.6

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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 = -205.7358679203 Hartrees

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