H2O2+ dication triplet

H3 - O1 - H2
The ion charge is 2. The multiplicity is 3.

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= 0.521
H2 charge= 0.739
H3 charge= 0.739
with a dipole moment of 0.00112 Debye

Bond Lengths:

between O1 and H2: distance=1.242 ang___ between O1 and H3: distance=1.242 ang___

Bond Angles:

for H3-O1-H2: angle=179.9 deg___

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Bond Orders (Mulliken):

between O1 and H2: order=0.395___ between O1 and H3: order=0.395___

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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-H2 with 0.9466 electrons
__has 93.95% O 1 character in a p3 hybrid
__has 6.05% H 2 character in a s orbital

3. A lone pair orbital for O1 with 0.9998 electrons
__made from a p-pi orbital (100.00% p)

4. A lone pair orbital for O1 with 0.9998 electrons
__made from a p-pi orbital (100.00% p)

5. A lone pair orbital for O1 with 0.9730 electrons
__made from a s orbital

-With core pairs on: O 1 -

Up Electrons

1. A bonding orbital for O1-H2 with 0.9176 electrons
__has 88.99% O 1 character in a p3 hybrid
__has 11.01% H 2 character in a s orbital

3. A lone pair orbital for O1 with 0.9272 electrons
__made from a s orbital

6. A lone pair orbital for H3 with 0.1263 electrons
__made from a s orbital

-With core pairs on: O 1 -

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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 lone pair donor orbital, 3, for O1 with the antibonding acceptor orbital, 36, for O1-H2 is 100. kJ/mol.

The interaction of bonding donor orbital, 1, for O1-H2 with the lone pair acceptor orbital, 6, for H3 is 230. kJ/mol.

The interaction of lone pair donor orbital, 3, for O1 with the lone pair acceptor orbital, 6, for H3 is 155. kJ/mol.

The interaction of lone pair donor orbital, 6, for H3 with the antibonding acceptor orbital, 36, for O1-H2 is 77.4 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.

9 ----- -8.443 8 ----- -8.444


7 ----- -17.78


6 ----- -21.30


5 -^--- -33.69 4 -^--- -33.69


3 -^-v- -36.21


2 -^-v- -49.01


1 -^-v- -535.6

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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 = -75.0722373976 Hartrees

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