HOClH2O

H3O5
\ |
O1 - CL2 - H6
|
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

O1 charge=-0.818
CL2 charge= 0.531
H3 charge= 0.429
H4 charge= 0.237
O5 charge=-0.445
H6 charge= 0.065
with a dipole moment of 3.56187 Debye

Bond Lengths:

between O1 and CL2: distance=1.999 ang___ between O1 and H3: distance=0.979 ang___
between O1 and H6: distance=3.367 ang___ between CL2 and H4: distance=1.381 ang___
between CL2 and O5: distance=1.589 ang___ between CL2 and H6: distance=1.417 ang___
between H4 and O5: distance=2.597 ang___

Bond Angles:

for H3-O1-CL2: angle=113.8 deg___ for H4-CL2-O1: angle=67.39 deg___
for O5-CL2-O1: angle=94.43 deg___ for H6-CL2-O1: angle=160.3 deg___

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Bond Orders (Mulliken):

between O1 and CL2: order=0.279___ between O1 and H3: order=0.873___
between O1 and H6: order=0.098___ between CL2 and H4: order=0.778___
between CL2 and O5: order=0.836___ between CL2 and H6: order=0.838___
between H4 and O5: order=0.056___

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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 O1-H3 with 1.9847 electrons
__has 73.20% O 1 character in a s0.73 p3 hybrid
__has 26.80% H 3 character in a s orbital

2. A bonding orbital for Cl2-H4 with 1.9848 electrons
__has 69.70% Cl 2 character in a s0.69 p3 hybrid
__has 30.30% H 4 character in a s orbital

3. A bonding orbital for Cl2-O5 with 1.9931 electrons
__has 59.34% Cl 2 character in a sp2.89 hybrid
__has 40.66% O 5 character in a s0.23 p3 hybrid

4. A bonding orbital for Cl2-H6 with 1.9871 electrons
__has 60.94% Cl 2 character in a s0.19 p3 d0.05 hybrid
__has 39.06% H 6 character in a s orbital

12. A lone pair orbital for O1 with 1.9939 electrons
__made from a sp1.04 hybrid

13. A lone pair orbital for O1 with 1.9912 electrons
__made from a s0.69 p3 hybrid

14. A lone pair orbital for O1 with 1.6810 electrons
__made from a s0.44 p3 hybrid

15. A lone pair orbital for Cl2 with 1.9974 electrons
__made from a sp0.99 hybrid

16. A lone pair orbital for O5 with 1.9984 electrons
__made from a sp0.13 hybrid

17. A lone pair orbital for O5 with 1.9650 electrons
__made from a p3 hybrid

18. A lone pair orbital for O5 with 1.9258 electrons
__made from a s0.14 p3 hybrid

95. A antibonding orbital for Cl2-H4 with 0.1133 electrons
__has 30.30% Cl 2 character in a s0.69 p3 hybrid
__has 69.70% H 4 character in a s orbital

97. A antibonding orbital for Cl2-H6 with 0.2155 electrons
__has 39.06% Cl 2 character in a s0.19 p3 d0.05 hybrid
__has 60.94% H 6 character in a s orbital

-With core pairs on: O 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 O 5 -

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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, 14, for O1 with the antibonding acceptor orbital, 94, for O1-H3 is 21.2 kJ/mol.

The interaction of lone pair donor orbital, 12, for O1 with the antibonding acceptor orbital, 97, for Cl2-H6 is 22.4 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O1 with the antibonding acceptor orbital, 95, for Cl2-H4 is 2.59 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O1 with the antibonding acceptor orbital, 97, for Cl2-H6 is 11.7 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 95, for Cl2-H4 is 46.8 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 96, for Cl2-O5 is 38.4 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O1 with the antibonding acceptor orbital, 97, for Cl2-H6 is 248. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl2-H4 with the antibonding acceptor orbital, 94, for O1-H3 is 7.36 kJ/mol.

The interaction of lone pair donor orbital, 15, for Cl2 with the antibonding acceptor orbital, 94, for O1-H3 is 3.05 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O5 with the antibonding acceptor orbital, 97, for Cl2-H6 is 37.3 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for O5 with the antibonding acceptor orbital, 95, for Cl2-H4 is 84.9 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.

22 ----- 2.308


21 ----- -1.626

20 ----- -2.150


19 ----- -3.393


18 -^-v- -6.185

17 -^-v- -6.659

16 -^-v- -6.853

15 -^-v- -7.637


14 -^-v- -9.722


13 -^-v- -12.32


12 -^-v- -13.96


11 -^-v- -15.12


10 -^-v- -21.35


9 -^-v- -23.06


8 -^-v- -27.82


7 -^-v- -195.7

6 -^-v- -195.9
5 -^-v- -196.0


4 -^-v- -254.1


3 -^-v- -505.5


2 -^-v- -506.9


1 -^-v- -2735.

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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 = -612.2580383841 Hartrees

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