HONHO-

H3O5
| /
O1N2
|
H4
The ion charge is -1.

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=-0.854
N2 charge=-0.429
H3 charge= 0.336
H4 charge= 0.318
O5 charge=-0.370
with a dipole moment of 1.84252 Debye

Bond Lengths:

between O1 and N2: distance=2.060 ang___ between O1 and H3: distance=0.975 ang___
between N2 and H4: distance=1.059 ang___ between N2 and O5: distance=1.287 ang___

Bond Angles:

for H3-O1-N2: angle=85.25 deg___ for H4-N2-O1: angle=76.90 deg___
for O5-N2-O1: angle=113.6 deg___

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Bond Orders (Mulliken):

between O1 and N2: order=0.260___ between O1 and H3: order=0.931___
between N2 and H4: order=0.911___ between N2 and O5: order=1.360___

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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 1.9964 electrons
__has 69.99% O 1 character in a s0.87 p3 hybrid
__has 30.01% H 3 character in a s orbital

2. A bonding orbital for N2-H4 with 1.9925 electrons
__has 65.89% N 2 character in a s0.81 p3 hybrid
__has 34.11% H 4 character in a s orbital

3. A bonding orbital for N2-O5 with 1.9812 electrons
__has 37.56% N 2 character in a s0.46 p3 hybrid
__has 62.44% O 5 character in a s0.67 p3 hybrid

4. A bonding orbital for N2-O5 with 1.9817 electrons
__has 35.30% N 2 character in a s0.48 p3 hybrid
__has 64.70% O 5 character in a s0.20 p3 hybrid

8. A lone pair orbital for O1 with 1.9989 electrons
__made from a sp0.40 hybrid

9. A lone pair orbital for O1 with 1.9952 electrons
__made from a s0.08 p3 hybrid

10. A lone pair orbital for O1 with 1.7600 electrons
__made from a s0.11 p3 hybrid

11. A lone pair orbital for N2 with 1.9958 electrons
__made from a sp0.91 hybrid

12. A lone pair orbital for O5 with 1.9953 electrons
__made from a sp0.35 hybrid

13. A lone pair orbital for O5 with 1.9686 electrons
__made from a s0.06 p3 hybrid

83. A antibonding orbital for N2-O5 with 0.1029 electrons
__has 62.44% N 2 character in a s0.46 p3 hybrid
__has 37.56% O 5 character in a s0.67 p3 hybrid

84. A antibonding orbital for N2-O5 with 0.1685 electrons
__has 64.70% N 2 character in a s0.48 p3 hybrid
__has 35.30% O 5 character in a s0.20 p3 hybrid

-With core pairs on: O 1 N 2 O 5 -

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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, 1, for O1-H3 with the antibonding acceptor orbital, 83, for N2-O5 is 7.86 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-H3 with the second antibonding acceptor orbital, 84, for N2-O5 is 8.24 kJ/mol.

The interaction of lone pair donor orbital, 8, for O1 with the antibonding acceptor orbital, 83, for N2-O5 is 4.89 kJ/mol.

The interaction of lone pair donor orbital, 8, for O1 with the second antibonding acceptor orbital, 84, for N2-O5 is 6.77 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O1 with the antibonding acceptor orbital, 83, for N2-O5 is 6.98 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O1 with the antibonding acceptor orbital, 83, for N2-O5 is 65.6 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O1 with the second antibonding acceptor orbital, 84, for N2-O5 is 144. kJ/mol.

The interaction of bonding donor orbital, 3, for N2-O5 with the second antibonding acceptor orbital, 84, for N2-O5 is 51.6 kJ/mol.

The interaction of the second bonding donor orbital, 4, for N2-O5 with the antibonding acceptor orbital, 83, for N2-O5 is 42.5 kJ/mol.

The interaction of the second bonding donor orbital, 4, for N2-O5 with the second antibonding acceptor orbital, 84, for N2-O5 is 24.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O5 with the antibonding acceptor orbital, 82, for N2-H4 is 61.3 kJ/mol.

The interaction of the second antibonding donor orbital, 84, for N2-O5 with the antibonding acceptor orbital, 83, for N2-O5 is 214. 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.

17 ----- 9.378
16 ----- 8.503

15 ----- 6.885

14 ----- 3.463

13 -^-v- 1.564

12 -^-v- 0.508

11 -^-v- 0.214


10 -^-v- -2.922

9 -^-v- -3.478

8 -^-v- -3.860


7 -^-v- -5.489


6 -^-v- -10.75


5 -^-v- -15.96


4 -^-v- -20.55


3 -^-v- -373.3


2 -^-v- -498.7


1 -^-v- -500.3

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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 = -206.4088923701 Hartrees

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