HNCl+

CL3
\\
N1 - H2
The ion charge is 1.

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=-0.099
H2 charge= 0.421
CL3 charge= 0.677
with a dipole moment of 2.25263 Debye

Bond Lengths:

between N1 and H2: distance=1.061 ang___ between N1 and CL3: distance=1.592 ang___

Bond Angles:

for CL3-N1-H2: angle=107.3 deg___

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Bond Orders (Mulliken):

between N1 and H2: order=0.826___ between N1 and CL3: order=1.610___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-H2 with 1.9950 electrons
__has 70.89% N 1 character in a s0.93 p3 hybrid
__has 29.11% H 2 character in a s orbital

2. A bonding orbital for N1-Cl3 with 1.9999 electrons
__has 25.05% N 1 character in a p-pi orbital ( 99.46% p 0.54% d)
__has 74.95% Cl 3 character in a p-pi orbital ( 99.42% p 0.58% d)

3. A bonding orbital for N1-Cl3 with 1.9979 electrons
__has 55.04% N 1 character in a s0.75 p3 hybrid
__has 44.96% Cl 3 character in a s0.45 p3 hybrid

10. A lone pair orbital for N1 with 1.9966 electrons
__made from a sp0.76 hybrid

11. A lone pair orbital for Cl3 with 1.9991 electrons
__made from a sp0.17 hybrid

12. A lone pair orbital for Cl3 with 1.9898 electrons
__made from a s0.07 p3 hybrid

-With core pairs on: N 1 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 the second lone pair donor orbital, 12, for Cl3 with the antibonding acceptor orbital, 59, for N1-H2 is 21.3 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.

16 ----- -0.604


15 ----- -5.589


14 ----- -9.246


13 ----- -14.83

12 -^-v- -15.29


11 -^-v- -18.73

10 -^-v- -19.46


9 -^-v- -21.59


8 -^-v- -27.09


7 -^-v- -34.17


6 -^-v- -201.2

5 -^-v- -201.8
4 -^-v- -201.8


3 -^-v- -259.9


2 -^-v- -389.6


1 -^-v- -2741.

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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 = -515.1354415926 Hartrees

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