## H3Cl, or HCl...H2 complex

 H3 \ 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= 0.045
H2 charge=-0.015
H3 charge=-0.015
H4 charge=-0.015
with a dipole moment of 0.00960 Debye

## Bond Lengths:

between CL1 and H2: distance=1.689 ang___ between CL1 and H3: distance=1.683 ang___
between CL1 and H4: distance=1.685 ang___ between H2 and H3: distance=2.919 ang___
between H2 and H4: distance=2.918 ang___ between H3 and H4: distance=2.922 ang___

## Bond Angles:

for H3-CL1-H2: angle=119.8 deg___ for H4-CL1-H2: angle=119.7 deg___

## Bond Orders (Mulliken):

between CL1 and H2: order=0.512___ between CL1 and H3: order=0.516___
between CL1 and H4: order=0.515___ between H2 and H3: order=0.247___
between H2 and H4: order=0.248___ between H3 and H4: order=0.245___

## 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 1.6332 electrons
__has 50.23% Cl 1 character in a s0.70 p3 d0.82 hybrid
__has 49.77% H 2 character in a s orbital

2. A bonding orbital for Cl1-H3 with 1.6367 electrons
__has 50.46% Cl 1 character in a s0.69 p3 d0.81 hybrid
__has 49.54% H 3 character in a s orbital

3. A bonding orbital for Cl1-H4 with 1.6358 electrons
__has 50.40% Cl 1 character in a s0.69 p3 d0.81 hybrid
__has 49.60% H 4 character in a s orbital

9. A lone pair orbital for Cl1 with 1.9998 electrons
__made from a p-pi orbital (100.00% p)

10. A lone pair orbital for Cl1 with 1.9998 electrons

47. A antibonding orbital for Cl1-H2 with 0.3556 electrons
__has 49.77% Cl 1 character in a s0.70 p3 d0.82 hybrid
__has 50.23% H 2 character in a s orbital

48. A antibonding orbital for Cl1-H3 with 0.3530 electrons
__has 49.54% Cl 1 character in a s0.69 p3 d0.81 hybrid
__has 50.46% H 3 character in a s orbital

49. A antibonding orbital for Cl1-H4 with 0.3537 electrons
__has 49.60% Cl 1 character in a s0.69 p3 d0.81 hybrid
__has 50.40% H 4 character in a s orbital

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 -

#### 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, 47, for Cl1-H2 is 73.3 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-H2 with the antibonding acceptor orbital, 48, for Cl1-H3 is 669. kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-H2 with the antibonding acceptor orbital, 49, for Cl1-H4 is 671. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-H3 with the antibonding acceptor orbital, 47, for Cl1-H2 is 671. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-H3 with the antibonding acceptor orbital, 48, for Cl1-H3 is 71.3 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-H3 with the antibonding acceptor orbital, 49, for Cl1-H4 is 663. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-H4 with the antibonding acceptor orbital, 47, for Cl1-H2 is 673. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-H4 with the antibonding acceptor orbital, 48, for Cl1-H3 is 663. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-H4 with the antibonding acceptor orbital, 49, for Cl1-H4 is 71.8 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for Cl1 with the antibonding acceptor orbital, 47, for Cl1-H2 is 46.1 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for Cl1 with the antibonding acceptor orbital, 48, for Cl1-H3 is 45.5 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for Cl1 with the antibonding acceptor orbital, 49, for Cl1-H4 is 45.7 kJ/mol.

## 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.

14 ----- 6.901 13 ----- 6.892

12 ----- -2.866
11 ----- -2.908

10 -^-v- -4.900

9 -^-v- -9.212

8 -^-v- -11.88
7 -^-v- -11.92

6 -^-v- -21.96

5 -^-v- -192.2

4 -^-v- -192.5
3 -^-v- -192.5

2 -^-v- -250.7

1 -^-v- -2732.

## 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 = -461.8084203042 Hartrees