N2O

N3 E N1 - O2
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= 0.613
O2 charge=-0.296
N3 charge=-0.316
with a dipole moment of 0.05995 Debye

Bond Lengths:

between N1 and O2: distance=1.199 ang___ between N1 and N3: distance=1.146 ang___
between O2 and N3: distance=2.345 ang___

Bond Angles:

for N3-N1-O2: angle=179.9 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=1.121___ between N1 and N3: order=2.567___
between O2 and N3: order=0.400___

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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 1.9987 electrons
__has 52.94% N 1 character in a sp1.14 hybrid
__has 47.06% O 2 character in a s0.84 p3 hybrid

2. A bonding orbital for N1-N3 with 1.9985 electrons
__has 57.19% N 1 character in a sp0.88 hybrid
__has 42.81% N 3 character in a sp2.28 hybrid

3. A bonding orbital for N1-N3 with 1.9964 electrons
__has 51.21% N 1 character in a p-pi orbital ( 99.72% p 0.28% d)
__has 48.79% N 3 character in a p-pi orbital ( 99.54% p 0.46% d)

4. A bonding orbital for N1-N3 with 1.9964 electrons
__has 51.21% N 1 character in a p-pi orbital ( 99.72% p 0.28% d)
__has 48.79% N 3 character in a p-pi orbital ( 99.54% p 0.46% d)

8. A lone pair orbital for O2 with 1.9765 electrons
__made from a sp0.27 hybrid

9. A lone pair orbital for O2 with 1.7406 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

10. A lone pair orbital for O2 with 1.7406 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

11. A lone pair orbital for N3 with 1.9746 electrons
__made from a sp0.43 hybrid

71. A antibonding orbital for N1-N3 with 0.2499 electrons
__has 48.79% N 1 character in a p-pi orbital ( 99.72% p 0.28% d)
__has 51.21% N 3 character in a p-pi orbital ( 99.54% p 0.46% d)

72. A antibonding orbital for N1-N3 with 0.2499 electrons
__has 48.79% N 1 character in a p-pi orbital ( 99.72% p 0.28% d)
__has 51.21% N 3 character in a p-pi orbital ( 99.54% p 0.46% d)

-With core pairs on: N 1 O 2 N 3 -

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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 O2 with the antibonding acceptor orbital, 70, for N1-N3 is 106. kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the third antibonding acceptor orbital, 72, for N1-N3 is 518. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the second antibonding acceptor orbital, 71, for N1-N3 is 518. kJ/mol.

The interaction of lone pair donor orbital, 11, for N3 with the antibonding acceptor orbital, 69, for N1-O2 is 92.1 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 ----- 4.970

14 ----- 1.508


13 ----- -2.049 12 ----- -2.049


11 -^-v- -8.592 10 -^-v- -8.592

9 -^-v- -11.53

8 -^-v- -14.06 7 -^-v- -14.06
6 -^-v- -14.97

5 -^-v- -27.27

4 -^-v- -31.27


3 -^-v- -380.0 2 -^-v- -383.3

1 -^-v- -509.4

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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 = -184.7479503772 Hartrees

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