NO2NO

O3N2
\\ / \\
N1O5
||
O4
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= 0.695
N2 charge=-0.038
O3 charge=-0.371
O4 charge=-0.359
O5 charge= 0.074
with a dipole moment of 2.16367 Debye

Bond Lengths:

between N1 and N2: distance=1.947 ang___ between N1 and O3: distance=1.220 ang___
between N1 and O4: distance=1.222 ang___ between N1 and O5: distance=2.517 ang___
between N2 and O3: distance=2.733 ang___ between N2 and O5: distance=1.156 ang___

Bond Angles:

for O3-N1-N2: angle=117.4 deg___ for O4-N1-N2: angle=111.4 deg___
for O5-N2-N1: angle=105.5 deg___

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Bond Orders (Mulliken):

between N1 and N2: order=0.546___ between N1 and O3: order=1.463___
between N1 and O4: order=1.526___ between N1 and O5: order=0.110___
between N2 and O3: order=0.115___ between N2 and O5: order=2.031___

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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 1.9657 electrons
__has 67.80% N 1 character in a s0.83 p3 hybrid
__has 32.20% N 2 character in a s0.07 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9941 electrons
__has 49.26% N 1 character in a sp1.47 hybrid
__has 50.74% O 3 character in a s0.93 p3 hybrid

3. A bonding orbital for N1-O3 with 1.9962 electrons
__has 31.73% N 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 68.27% O 3 character in a p-pi orbital ( 99.83% p 0.17% d)

4. A bonding orbital for N1-O4 with 1.9938 electrons
__has 48.93% N 1 character in a sp1.53 hybrid
__has 51.07% O 4 character in a s0.94 p3 hybrid

5. A bonding orbital for N2-O5 with 1.9986 electrons
__has 37.83% N 2 character in a p-pi orbital ( 99.36% p 0.64% d)
__has 62.17% O 5 character in a p-pi orbital ( 99.67% p 0.33% d)

6. A bonding orbital for N2-O5 with 1.9950 electrons
__has 41.17% N 2 character in a sp2.63 hybrid
__has 58.83% O 5 character in a sp2.08 hybrid

12. A lone pair orbital for N2 with 1.9945 electrons
__made from a sp0.39 hybrid

13. A lone pair orbital for O3 with 1.9821 electrons
__made from a sp0.31 hybrid

14. A lone pair orbital for O3 with 1.8775 electrons
__made from a p3 hybrid

15. A lone pair orbital for O4 with 1.9834 electrons
__made from a sp0.31 hybrid

16. A lone pair orbital for O4 with 1.8590 electrons
__made from a p3 hybrid

17. A lone pair orbital for O4 with 1.5340 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

18. A lone pair orbital for O5 with 1.9934 electrons
__made from a sp0.46 hybrid

19. A lone pair orbital for O5 with 1.7262 electrons
__made from a p3 hybrid

115. A antibonding orbital for N1-N2 with 0.4562 electrons
__has 32.20% N 1 character in a s0.83 p3 hybrid
__has 67.80% N 2 character in a s0.07 p3 hybrid

117. A antibonding orbital for N1-O3 with 0.4560 electrons
__has 68.27% N 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 31.73% O 3 character in a p-pi orbital ( 99.83% p 0.17% d)

-With core pairs on: N 1 N 2 O 3 O 4 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 N1-N2 with the antibonding acceptor orbital, 116, for N1-O3 is 25.8 kJ/mol.

The interaction of bonding donor orbital, 1, for N1-N2 with the antibonding acceptor orbital, 118, for N1-O4 is 26.4 kJ/mol.

The interaction of lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 118, for N1-O4 is 31.2 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O3 with the antibonding acceptor orbital, 115, for N1-N2 is 187. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O3 with the antibonding acceptor orbital, 118, for N1-O4 is 77.3 kJ/mol.

The interaction of lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 116, for N1-O3 is 30.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 115, for N1-N2 is 206. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 116, for N1-O3 is 74.3 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O4 with the second antibonding acceptor orbital, 117, for N1-O3 is 1048 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 115, for N1-N2 is 630. 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.

23 ----- 3.418


22 ----- -3.292
21 ----- -3.340


20 ----- -5.710

19 -^-v- -6.611


18 -^-v- -8.061

17 -^-v- -8.781


16 -^-v- -11.39


15 -^-v- -13.05

14 -^-v- -13.35

13 -^-v- -13.47

12 -^-v- -14.36

11 -^-v- -14.59


10 -^-v- -16.02


9 -^-v- -18.11


8 -^-v- -27.44


7 -^-v- -31.28


6 -^-v- -32.71


5 -^-v- -382.9

4 -^-v- -383.4


3 -^-v- -508.5
2 -^-v- -508.6


1 -^-v- -511.3

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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 = -335.1472341905 Hartrees

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