ONCl, Nitrosylchloride

O3
\
N1 - Cl2
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= 0.089
CL2 charge=-0.171
O3 charge= 0.082
with a dipole moment of 1.80752 Debye

Bond Lengths:

between N1 and CL2: distance=2.033 ang___ between N1 and O3: distance=1.155 ang___
between CL2 and O3: distance=2.722 ang___

Bond Angles:

for O3-N1-CL2: angle=114.4 deg___

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Bond Orders (Mulliken):

between N1 and CL2: order=0.780___ between N1 and O3: order=1.925___
between CL2 and O3: order=0.124___

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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-Cl2 with 1.9918 electrons
__has 40.07% N 1 character in a s0.12 p3 hybrid
__has 59.93% Cl 2 character in a s0.17 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9998 electrons
__has 37.96% N 1 character in a p-pi orbital ( 99.40% p 0.60% d)
__has 62.04% O 3 character in a p-pi orbital ( 99.65% p 0.35% d)

3. A bonding orbital for N1-O3 with 1.9983 electrons
__has 40.98% N 1 character in a sp2.60 hybrid
__has 59.02% O 3 character in a sp1.99 hybrid

11. A lone pair orbital for N1 with 1.9970 electrons
__made from a sp0.43 hybrid

12. A lone pair orbital for Cl2 with 1.9996 electrons
__made from a sp0.14 hybrid

13. A lone pair orbital for Cl2 with 1.9942 electrons
__made from a s0.22 p3 hybrid

14. A lone pair orbital for Cl2 with 1.9640 electrons
__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for O3 with 1.9923 electrons
__made from a sp0.50 hybrid

16. A lone pair orbital for O3 with 1.7501 electrons
__made from a p3 hybrid

77. A antibonding orbital for N1-Cl2 with 0.2406 electrons
__has 59.93% N 1 character in a s0.12 p3 hybrid
__has 40.07% Cl 2 character in a s0.17 p3 hybrid

-With core pairs on: N 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 O 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 third lone pair donor orbital, 14, for Cl2 with the antibonding acceptor orbital, 78, for N1-O3 is 40.6 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 77, for N1-Cl2 is 533. 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 ----- 5.774

19 ----- 3.852


18 ----- -3.787


17 ----- -5.384


16 -^-v- -7.532

15 -^-v- -7.758

14 -^-v- -7.958


13 -^-v- -13.16

12 -^-v- -14.04

11 -^-v- -14.17


10 -^-v- -17.39


9 -^-v- -20.43


8 -^-v- -32.72


7 -^-v- -190.1

6 -^-v- -190.2

5 -^-v- -190.4


4 -^-v- -248.5


3 -^-v- -383.3


2 -^-v- -511.2


1 -^-v- -2729.

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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 = -590.2003461089 Hartrees

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