H2O...Cl• complex, water-chlorine radical complex

H3
|
O1CL2
|
H4
The multiplicity is 2.

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=-0.561
CL2 charge=-0.226
H3 charge= 0.392
H4 charge= 0.395
with a dipole moment of 3.45376 Debye

Bond Lengths:

between O1 and H3: distance=0.979 ang___ between O1 and H4: distance=0.979 ang___

Bond Angles:

for H3-O1-CL2: angle=91.13 deg___ for H4-O1-CL2: angle=90.87 deg___

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Bond Orders (Mulliken):

between O1 and H3: order=0.883___ between O1 and H4: order=0.883___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for O1-H3 with 0.9997 electrons
__has 74.12% O 1 character in a s0.90 p3 hybrid
__has 25.88% H 3 character in a s orbital

2. A bonding orbital for O1-H4 with 0.9997 electrons
__has 74.12% O 1 character in a s0.90 p3 hybrid
__has 25.88% H 4 character in a s orbital

9. A lone pair orbital for O1 with 0.9992 electrons
__made from a sp1.01 hybrid

10. A lone pair orbital for O1 with 0.9984 electrons
__made from a s0.12 p3 hybrid

11. A lone pair orbital for Cl2 with 0.9999 electrons
__made from a s0.29 p3 hybrid

12. A lone pair orbital for Cl2 with 0.9999 electrons
__made from a p3 hybrid

13. A lone pair orbital for Cl2 with 0.9999 electrons
__made from a sp0.10 hybrid

14. A lone pair orbital for Cl2 with 0.9986 electrons
__made from a p3 hybrid

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

Up Electrons

1. A bonding orbital for O1-H3 with 0.9994 electrons
__has 73.63% O 1 character in a s0.92 p3 hybrid
__has 26.37% H 3 character in a s orbital

2. A bonding orbital for O1-H4 with 0.9994 electrons
__has 73.63% O 1 character in a s0.92 p3 hybrid
__has 26.37% H 4 character in a s orbital

9. A lone pair orbital for O1 with 0.9992 electrons
__made from a sp1.05 hybrid

10. A lone pair orbital for O1 with 0.9546 electrons
__made from a s0.13 p3 hybrid

11. A lone pair orbital for Cl2 with 0.9999 electrons
__made from a p3 hybrid

12. A lone pair orbital for Cl2 with 0.9999 electrons
__made from a p3 hybrid

13. A lone pair orbital for Cl2 with 0.9997 electrons
__made from a s orbital

-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.

The interaction of bonding donor orbital, 1, for O1-H3 with the 4th lone pair acceptor orbital, 14, for Cl2 is 3.93 kJ/mol.

The interaction of bonding donor orbital, 2, for O1-H4 with the 4th lone pair acceptor orbital, 14, for Cl2 is 3.97 kJ/mol.

The interaction of lone pair donor orbital, 9, for O1 with the 4th lone pair acceptor orbital, 14, for Cl2 is 2.76 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O1 with the 4th lone pair acceptor orbital, 14, for Cl2 is 75.6 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. Only the spin up electron orbital energies are given.

18 ----- 7.930
17 ----- 7.295

16 ----- 1.731


15 ----- -0.262


14 -^--- -7.268
13 -^-v- -7.313 12 -^-v- -7.318


11 -^-v- -10.06

10 -^-v- -10.95


9 -^-v- -14.83


8 -^-v- -19.37


7 -^-v- -26.89


6 -^-v- -189.8 5 -^-v- -189.8

4 -^-v- -190.2


3 -^-v- -248.2


2 -^-v- -508.6


1 -^-v- -2729.

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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 = -536.6584678570 Hartrees

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