HOCl, Hypochlorous acid

O1 - 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

O1 charge=-0.423
CL2 charge= 0.024
H3 charge= 0.398
with a dipole moment of 1.78414 Debye

Bond Lengths:

between O1 and CL2: distance=1.749 ang___ between O1 and H3: distance=0.982 ang___

Bond Angles:

for H3-O1-CL2: angle=102.1 deg___

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Bond Orders (Mulliken):

between O1 and CL2: order=0.798___ between O1 and H3: order=0.869___

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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 O1-Cl2 with 1.9991 electrons
__has 59.16% O 1 character in a s0.34 p3 hybrid
__has 40.84% Cl 2 character in a s0.24 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9975 electrons
__has 74.22% O 1 character in a s0.86 p3 hybrid
__has 25.78% H 3 character in a s orbital

9. A lone pair orbital for O1 with 1.9980 electrons
__made from a sp0.47 hybrid

10. A lone pair orbital for O1 with 1.9956 electrons
__made from a p-pi orbital ( 99.95% p)

11. A lone pair orbital for Cl2 with 1.9995 electrons
__made from a sp0.10 hybrid

12. A lone pair orbital for Cl2 with 1.9988 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for Cl2 with 1.9970 electrons
__made from a s0.08 p3 hybrid

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

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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 ----- 7.854
16 ----- 7.072

15 ----- 0.834

14 ----- -3.827

13 -^-v- -6.799

12 -^-v- -7.827

11 -^-v- -9.743

10 -^-v- -11.00

9 -^-v- -13.24

8 -^-v- -20.03

7 -^-v- -26.48

6 -^-v- -191.2
5 -^-v- -191.3

4 -^-v- -191.9

3 -^-v- -249.8

2 -^-v- -508.4

1 -^-v- -2731.

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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 = -536.0369259621 Hartrees

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