trans-ClONO

O3
\\
N1 - O2
\
CL4
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= 0.091
O2 charge=-0.150
O3 charge= 0.012
CL4 charge= 0.046
with a dipole moment of 0.74666 Debye

Bond Lengths:

between N1 and O2: distance=1.601 ang___ between N1 and O3: distance=1.167 ang___
between N1 and CL4: distance=2.728 ang___ between O2 and CL4: distance=1.721 ang___

Bond Angles:

for O3-N1-O2: angle=107.6 deg___ for CL4-O2-N1: angle=110.3 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=0.733___ between N1 and O3: order=1.962___
between N1 and CL4: order=0.081___ between O2 and CL4: order=0.748___

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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 1.9881 electrons
__has 35.06% N 1 character in a s0.25 p3 hybrid
__has 64.94% O 2 character in a s0.42 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9997 electrons
__has 38.11% N 1 character in a p-pi orbital ( 99.40% p 0.60% d)
__has 61.89% O 3 character in a p-pi orbital ( 99.70% p 0.30% d)

3. A bonding orbital for N1-O3 with 1.9958 electrons
__has 42.71% N 1 character in a sp2.45 hybrid
__has 57.29% O 3 character in a sp2.23 hybrid

4. A bonding orbital for O2-Cl4 with 1.9926 electrons
__has 60.76% O 2 character in a s0.41 p3 hybrid
__has 39.24% Cl 4 character in a s0.23 p3 hybrid

13. A lone pair orbital for N1 with 1.9960 electrons
__made from a sp0.53 hybrid

14. A lone pair orbital for O2 with 1.9981 electrons
__made from a sp0.31 hybrid

15. A lone pair orbital for O2 with 1.9539 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for O3 with 1.9929 electrons
__made from a sp0.44 hybrid

17. A lone pair orbital for O3 with 1.8212 electrons
__made from a p3 hybrid

18. A lone pair orbital for Cl4 with 1.9995 electrons
__made from a sp0.14 hybrid

19. A lone pair orbital for Cl4 with 1.9983 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Cl4 with 1.9837 electrons
__made from a s0.16 p3 hybrid

100. A antibonding orbital for N1-O2 with 0.1775 electrons
__has 64.94% N 1 character in a s0.25 p3 hybrid
__has 35.06% O 2 character in a s0.42 p3 hybrid

-With core pairs on: N 1 O 2 O 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 lone pair donor orbital, 15, for O2 with the antibonding acceptor orbital, 101, for N1-O3 is 65.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 100, for N1-O2 is 371. kJ/mol.

The interaction of the third lone pair donor orbital, 20, for Cl4 with the antibonding acceptor orbital, 100, for N1-O2 is 26.4 kJ/mol.

The interaction of antibonding donor orbital, 100, for N1-O2 with the antibonding acceptor orbital, 103, for O2-Cl4 is 32.1 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.

24 ----- 4.138


23 ----- -1.672


22 ----- -3.801

21 ----- -4.779


20 -^-v- -7.267

19 -^-v- -7.401


18 -^-v- -8.930


17 -^-v- -10.21


16 -^-v- -11.24


15 -^-v- -12.93

14 -^-v- -13.58

13 -^-v- -14.34


12 -^-v- -17.05


11 -^-v- -20.31


10 -^-v- -26.46


9 -^-v- -31.98


8 -^-v- -191.5
7 -^-v- -191.6

6 -^-v- -192.2


5 -^-v- -250.0


4 -^-v- -382.9


3 -^-v- -509.4

2 -^-v- -510.2


1 -^-v- -2731.

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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 = -665.3858474191 Hartrees

*Note: Compare with the lower energy isomer ClNO2, nitrylchloride

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