N=ClO

N3
\\
CL1 - 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

CL1 charge= 0.641
O2 charge=-0.343
N3 charge=-0.298
with a dipole moment of 2.08369 Debye

Bond Lengths:

between CL1 and O2: distance=1.559 ang___ between CL1 and N3: distance=1.500 ang___
between O2 and N3: distance=2.715 ang___

Bond Angles:

for N3-CL1-O2: angle=125.1 deg___

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Bond Orders (Mulliken):

between CL1 and O2: order=1.063___ between CL1 and N3: order=1.644___
between O2 and N3: order=0.120___

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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 Cl1-O2 with 1.9934 electrons
__has 52.41% Cl 1 character in a s0.67 p3 hybrid
__has 47.59% O 2 character in a s0.31 p3 hybrid

2. A bonding orbital for Cl1-N3 with 1.9941 electrons
__has 52.48% Cl 1 character in a s0.86 p3 d0.05 hybrid
__has 47.52% N 3 character in a s0.64 p3 hybrid

3. A bonding orbital for Cl1-N3 with 1.9984 electrons
__has 78.42% Cl 1 character in a p-pi orbital ( 99.33% p 0.67% d)
__has 21.58% N 3 character in a p-pi orbital ( 99.47% p 0.53% d)

11. A lone pair orbital for Cl1 with 1.9965 electrons
__made from a sp0.61 hybrid

12. A lone pair orbital for O2 with 1.9978 electrons
__made from a sp0.16 hybrid

13. A lone pair orbital for O2 with 1.9076 electrons
__made from a s0.16 p3 hybrid

14. A lone pair orbital for O2 with 1.8846 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

15. A lone pair orbital for N3 with 1.9976 electrons
__made from a sp0.24 hybrid

16. A lone pair orbital for N3 with 1.8534 electrons
__made from a s0.07 p3 hybrid

77. A antibonding orbital for Cl1-O2 with 0.1057 electrons
__has 47.59% Cl 1 character in a s0.67 p3 hybrid
__has 52.41% O 2 character in a s0.31 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 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 the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 78, for Cl1-N3 is 94.5 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O2 with the second antibonding acceptor orbital, 79, for Cl1-N3 is 111. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for N3 with the antibonding acceptor orbital, 77, for Cl1-O2 is 158. kJ/mol.

The interaction of antibonding donor orbital, 77, for Cl1-O2 with the antibonding acceptor orbital, 78, for Cl1-N3 is 28.4 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 ----- 5.621

19 ----- 0.430


18 ----- -2.041


17 ----- -5.544


16 -^-v- -7.441

15 -^-v- -8.099

14 -^-v- -8.542


13 -^-v- -11.51


12 -^-v- -13.20

11 -^-v- -13.46


10 -^-v- -17.25


9 -^-v- -24.69


8 -^-v- -28.99


7 -^-v- -195.9
6 -^-v- -196.0

5 -^-v- -196.1


4 -^-v- -254.2


3 -^-v- -379.7


2 -^-v- -508.0


1 -^-v- -2735.

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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 = -590.0376306832 Hartrees

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