ClN=O triplet, nitrogen oxide chloride

CL3
\
N1 = O2
The multiplicity is 3.

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=-0.005
O2 charge=-0.047
CL3 charge= 0.052
with a dipole moment of 0.76787 Debye

Bond Lengths:

between N1 and O2: distance=1.217 ang___ between N1 and CL3: distance=1.843 ang___

Bond Angles:

for CL3-N1-O2: angle=127.0 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=1.569___ between N1 and CL3: order=0.630___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for N1-O2 with 0.9989 electrons
__has 41.88% N 1 character in a sp2.93 hybrid
__has 58.12% O 2 character in a sp2.85 hybrid

2. A bonding orbital for N1-Cl3 with 0.9976 electrons
__has 31.47% N 1 character in a s0.16 p3 hybrid
__has 68.53% Cl 3 character in a s0.41 p3 hybrid

10. A lone pair orbital for N1 with 0.9985 electrons
__made from a sp0.40 hybrid

11. A lone pair orbital for N1 with 0.9941 electrons
__made from a p-pi orbital ( 99.99% p)

12. A lone pair orbital for O2 with 0.9976 electrons
__made from a sp0.41 hybrid

13. A lone pair orbital for O2 with 0.9972 electrons
__made from a p-pi orbital ( 99.96% p)

14. A lone pair orbital for O2 with 0.9254 electrons
__made from a s0.12 p3 hybrid

15. A lone pair orbital for Cl3 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

16. A lone pair orbital for Cl3 with 0.9994 electrons
__made from a sp0.29 hybrid

17. A lone pair orbital for Cl3 with 0.9933 electrons
__made from a s0.34 p3 hybrid

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

Up Electrons

1. A bonding orbital for N1-O2 with 0.9801 electrons
__has 50.68% N 1 character in a sp1.02 hybrid
__has 49.32% O 2 character in a sp2.97 hybrid

2. A bonding orbital for N1-O2 with 0.9998 electrons
__has 26.28% N 1 character in a p-pi orbital ( 99.32% p 0.68% d)
__has 73.72% O 2 character in a p-pi orbital ( 99.81% p 0.19% d)

3. A bonding orbital for N1-O2 with 0.9822 electrons
__has 59.65% N 1 character in a s0.06 p3 hybrid
__has 40.35% O 2 character in a s0.18 p3 hybrid

4. A bonding orbital for N1-Cl3 with 0.9835 electrons
__has 73.83% N 1 character in a sp1.01 hybrid
__has 26.17% Cl 3 character in a s0.10 p3 hybrid

12. A lone pair orbital for O2 with 0.9929 electrons
__made from a sp0.43 hybrid

13. A lone pair orbital for Cl3 with 0.9960 electrons
__made from a sp0.23 hybrid

14. A lone pair orbital for Cl3 with 0.9913 electrons
__made from a s0.57 p3 hybrid

15. A lone pair orbital for Cl3 with 0.9781 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: N 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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 bonding donor orbital, 1, for N1-O2 with the third antibonding acceptor orbital, 78, for N1-O2 is 73.8 kJ/mol.

The interaction of the third bonding donor orbital, 3, for N1-O2 with the antibonding acceptor orbital, 76, for N1-O2 is 40.7 kJ/mol.

The interaction of bonding donor orbital, 4, for N1-Cl3 with the antibonding acceptor orbital, 76, for N1-O2 is 30.2 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for Cl3 with the second antibonding acceptor orbital, 77, for N1-O2 is 35.3 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. Only the spin up electron orbital energies are given.

21 ----- 6.243
20 ----- 5.736

19 ----- 3.590


18 ----- -3.473


17 -^--- -5.183


16 -^--- -7.958


15 -^-v- -8.961
14 -^-v- -9.055


13 -^-v- -12.69 12 -^-v- -12.70


11 -^-v- -13.84


10 -^-v- -17.28


9 -^-v- -22.48


8 -^-v- -30.43


7 -^-v- -191.7
6 -^-v- -191.8

5 -^-v- -192.3


4 -^-v- -250.2


3 -^-v- -381.9


2 -^-v- -509.9


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 = -590.1270635966 Hartrees

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