HNO3, Nitric acid

O3
\\
N1 - O2
// |
O4H5
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= 0.710
O2 charge=-0.479
O3 charge=-0.286
O4 charge=-0.363
H5 charge= 0.418
with a dipole moment of 2.22111 Debye

Bond Lengths:

between N1 and O2: distance=1.460 ang___ between N1 and O3: distance=1.211 ang___
between N1 and O4: distance=1.228 ang___ between N1 and H5: distance=1.921 ang___
between O2 and O3: distance=2.240 ang___ between O2 and O4: distance=2.272 ang___
between O2 and H5: distance=0.986 ang___

Bond Angles:

for O3-N1-O2: angle=113.6 deg___ for O4-N1-O2: angle=115.1 deg___
for H5-O2-N1: angle=101.8 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=0.972___ between N1 and O3: order=1.671___
between N1 and O4: order=1.496___ between N1 and H5: order=0.053___
between O2 and O3: order=-0.086___ between O2 and O4: order=-0.107___
between O2 and H5: order=0.824___

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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-O2 with 1.9903 electrons
__has 48.99% N 1 character in a s0.99 p3 hybrid
__has 51.01% O 2 character in a s0.47 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9956 electrons
__has 50.92% N 1 character in a sp1.63 hybrid
__has 49.08% O 3 character in a s0.89 p3 hybrid

3. A bonding orbital for N1-O3 with 1.9978 electrons
__has 34.67% N 1 character in a p3 hybrid
__has 65.33% O 3 character in a p3 hybrid

4. A bonding orbital for N1-O4 with 1.9950 electrons
__has 51.47% N 1 character in a sp1.67 hybrid
__has 48.53% O 4 character in a s0.82 p3 hybrid

5. A bonding orbital for O2-H5 with 1.9903 electrons
__has 75.01% O 2 character in a s0.90 p3 hybrid
__has 24.99% H 5 character in a s orbital

10. A lone pair orbital for O2 with 1.9907 electrons
__made from a sp0.58 hybrid

11. A lone pair orbital for O2 with 1.9376 electrons
__made from a p-pi orbital ( 99.95% p)

12. A lone pair orbital for O3 with 1.9808 electrons
__made from a sp0.29 hybrid

13. A lone pair orbital for O3 with 1.8852 electrons
__made from a p3 hybrid

14. A lone pair orbital for O4 with 1.9805 electrons
__made from a sp0.27 hybrid

15. A lone pair orbital for O4 with 1.8933 electrons
__made from a p3 hybrid

16. A lone pair orbital for O4 with 1.5521 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

98. A antibonding orbital for N1-O2 with 0.1591 electrons
__has 51.01% N 1 character in a s0.99 p3 hybrid
__has 48.99% O 2 character in a s0.47 p3 hybrid

100. A antibonding orbital for N1-O3 with 0.4961 electrons
__has 65.33% N 1 character in a p3 hybrid
__has 34.67% O 3 character in a p3 hybrid

-With core pairs on: N 1 O 2 O 3 O 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 the second bonding donor orbital, 3, for N1-O3 with the second antibonding acceptor orbital, 100, for N1-O3 is 26.3 kJ/mol.

The interaction of lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 101, for N1-O4 is 20.7 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the second antibonding acceptor orbital, 100, for N1-O3 is 113. kJ/mol.

The interaction of lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 101, for N1-O4 is 32.6 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 98, for N1-O2 is 177. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 101, for N1-O4 is 86.1 kJ/mol.

The interaction of lone pair donor orbital, 14, for O4 with the antibonding acceptor orbital, 99, for N1-O3 is 34.2 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 98, for N1-O2 is 168. kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 99, for N1-O3 is 78.1 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O4 with the second antibonding acceptor orbital, 100, for N1-O3 is 1015 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.

20 ----- 3.581

19 ----- 0.334


18 ----- -1.276


17 ----- -3.770


16 -^-v- -8.087

15 -^-v- -9.008
14 -^-v- -9.026

13 -^-v- -9.136


12 -^-v- -11.99


11 -^-v- -13.87

10 -^-v- -14.79

9 -^-v- -14.92


8 -^-v- -17.61


7 -^-v- -26.95


6 -^-v- -28.18


5 -^-v- -32.62


4 -^-v- -385.5


3 -^-v- -508.7
2 -^-v- -508.7

1 -^-v- -509.1

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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 = -281.0272305334 Hartrees

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