ClH2N

N3
\\
CL1 - H2
|
H4
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= 0.475
H2 charge=-0.010
N3 charge=-0.454
H4 charge=-0.010
with a dipole moment of 3.21098 Debye

Bond Lengths:

between CL1 and H2: distance=1.575 ang___ between CL1 and N3: distance=1.535 ang___
between CL1 and H4: distance=1.575 ang___ between H2 and N3: distance=2.710 ang___
between N3 and H4: distance=2.709 ang___

Bond Angles:

for N3-CL1-H2: angle=121.2 deg___ for H4-CL1-H2: angle=76.71 deg___

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Bond Orders (Mulliken):

between CL1 and H2: order=0.720___ between CL1 and N3: order=1.415___
between CL1 and H4: order=0.778___ between H2 and N3: order=0.174___
between N3 and H4: order=0.141___

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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-H2 with 1.9667 electrons
__has 50.18% Cl 1 character in a s0.07 p3 d0.10 hybrid
__has 49.82% H 2 character in a s orbital

2. A bonding orbital for Cl1-N3 with 1.9936 electrons
__has 47.68% Cl 1 character in a sp1.77 hybrid
__has 52.32% N 3 character in a s0.49 p3 hybrid

3. A bonding orbital for Cl1-H4 with 1.9765 electrons
__has 52.19% Cl 1 character in a s0.07 p3 d0.13 hybrid
__has 47.81% H 4 character in a s orbital

10. A lone pair orbital for Cl1 with 1.9956 electrons
__made from a sp0.67 hybrid

11. A lone pair orbital for N3 with 1.9717 electrons
__made from a sp0.24 hybrid

12. A lone pair orbital for N3 with 1.8255 electrons
__made from a s0.19 p3 hybrid

13. A lone pair orbital for N3 with 1.4343 electrons
__made from a p3 hybrid

65. A antibonding orbital for Cl1-H2 with 0.3072 electrons
__has 49.82% Cl 1 character in a s0.07 p3 d0.10 hybrid
__has 50.18% H 2 character in a s orbital

67. A antibonding orbital for Cl1-H4 with 0.2652 electrons
__has 47.81% Cl 1 character in a s0.07 p3 d0.13 hybrid
__has 52.19% H 4 character in a s orbital

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 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 bonding donor orbital, 1, for Cl1-H2 with the antibonding acceptor orbital, 65, for Cl1-H2 is 186. kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-H2 with the antibonding acceptor orbital, 66, for Cl1-N3 is 57.1 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-H2 with the antibonding acceptor orbital, 67, for Cl1-H4 is 22.0 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-N3 with the antibonding acceptor orbital, 66, for Cl1-N3 is 195. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-H4 with the antibonding acceptor orbital, 66, for Cl1-N3 is 47.8 kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-H4 with the antibonding acceptor orbital, 67, for Cl1-H4 is 138. kJ/mol.

The interaction of lone pair donor orbital, 10, for Cl1 with the antibonding acceptor orbital, 66, for Cl1-N3 is 107. kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N3 with the antibonding acceptor orbital, 65, for Cl1-H2 is 1881 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N3 with the antibonding acceptor orbital, 66, for Cl1-N3 is 153. kJ/mol.

The interaction of the second lone pair donor orbital, 12, for N3 with the antibonding acceptor orbital, 67, for Cl1-H4 is 1532 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for N3 with the antibonding acceptor orbital, 65, for Cl1-H2 is 135. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for N3 with the antibonding acceptor orbital, 67, for Cl1-H4 is 74.0 kJ/mol.

The interaction of antibonding donor orbital, 65, for Cl1-H2 with the antibonding acceptor orbital, 67, for Cl1-H4 is 178. 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.

17 ----- 6.249


16 ----- -0.717


15 ----- -2.655

14 ----- -3.237


13 -^-v- -5.767

12 -^-v- -6.238


11 -^-v- -10.11


10 -^-v- -12.54

9 -^-v- -13.05


8 -^-v- -18.60


7 -^-v- -26.09


6 -^-v- -194.6

5 -^-v- -194.8
4 -^-v- -194.9


3 -^-v- -253.0


2 -^-v- -377.9


1 -^-v- -2734.

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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 = -515.9187920196 Hartrees

See also the isomer NH2Cl.
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