HCl->O, Hydrogen chloride oxide

Cl1 - O2
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= 0.242
O2 charge=-0.459
H3 charge= 0.216
with a dipole moment of 4.25623 Debye

Bond Lengths:

between CL1 and O2: distance=1.626 ang___ between CL1 and H3: distance=1.367 ang___

Bond Angles:

for H3-CL1-O2: angle=109.8 deg___

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Bond Orders (Mulliken):

between CL1 and O2: order=0.782___ between CL1 and H3: order=0.875___

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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 Cl1-O2 with 1.9966 electrons
__has 59.53% Cl 1 character in a s0.70 p3 hybrid
__has 40.47% O 2 character in a s0.22 p3 hybrid

2. A bonding orbital for Cl1-H3 with 1.9948 electrons
__has 63.65% Cl 1 character in a s0.42 p3 hybrid
__has 36.35% H 3 character in a s orbital

9. A lone pair orbital for Cl1 with 1.9993 electrons
__made from a sp0.44 hybrid

10. A lone pair orbital for Cl1 with 1.9969 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

11. A lone pair orbital for O2 with 1.9992 electrons
__made from a sp0.08 hybrid

12. A lone pair orbital for O2 with 1.9887 electrons
__made from a p-pi orbital ( 99.96% p)

13. A lone pair orbital for O2 with 1.9376 electrons
__made from a s0.06 p3 hybrid

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

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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, 13, for O2 with the antibonding acceptor orbital, 61, for Cl1-H3 is 73.3 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.

17 ----- 6.958
16 ----- 6.441

15 ----- -2.083

14 ----- -2.670

13 -^-v- -5.449

12 -^-v- -6.465

11 -^-v- -10.67

10 -^-v- -11.23

9 -^-v- -13.41

8 -^-v- -20.20

7 -^-v- -25.97

6 -^-v- -193.4

5 -^-v- -193.7

4 -^-v- -193.9

3 -^-v- -251.9

2 -^-v- -506.2

1 -^-v- -2733.

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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 = -535.9419150908 Hartrees

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