cyclic O4

O3
/ \
O1O2
\ /
O4
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= 0.000
O2 charge= 0.000
O3 charge=-0.001
O4 charge= 0.000
with a dipole moment of 0.00222 Debye

Bond Lengths:

between O1 and O3: distance=1.499 ang___ between O1 and O4: distance=1.498 ang___
between O2 and O3: distance=1.499 ang___ between O2 and O4: distance=1.499 ang___

Bond Angles:

for O3-O1-O2: angle=47.02 deg___ for O4-O1-O2: angle=46.99 deg___

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Bond Orders (Mulliken):

between O1 and O3: order=0.838___ between O1 and O4: order=0.838___
between O2 and O3: order=0.838___ between O2 and O4: order=0.838___

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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-O3 with 1.9905 electrons
__has 50.00% O 1 character in a s0.28 p3 hybrid
__has 50.00% O 3 character in a s0.28 p3 hybrid

2. A bonding orbital for O1-O4 with 1.9905 electrons
__has 50.00% O 1 character in a s0.28 p3 hybrid
__has 50.00% O 4 character in a s0.28 p3 hybrid

3. A bonding orbital for O2-O3 with 1.9905 electrons
__has 50.00% O 2 character in a s0.28 p3 hybrid
__has 50.00% O 3 character in a s0.28 p3 hybrid

4. A bonding orbital for O2-O4 with 1.9905 electrons
__has 50.00% O 2 character in a s0.28 p3 hybrid
__has 50.00% O 4 character in a s0.28 p3 hybrid

9. A lone pair orbital for O1 with 1.9992 electrons
__made from a sp0.33 hybrid

10. A lone pair orbital for O1 with 1.9939 electrons
__made from a s0.25 p3 hybrid

11. A lone pair orbital for O2 with 1.9992 electrons
__made from a sp0.32 hybrid

12. A lone pair orbital for O2 with 1.9940 electrons
__made from a s0.25 p3 hybrid

13. A lone pair orbital for O3 with 1.9992 electrons
__made from a sp0.32 hybrid

14. A lone pair orbital for O3 with 1.9939 electrons
__made from a s0.25 p3 hybrid

15. A lone pair orbital for O4 with 1.9992 electrons
__made from a sp0.33 hybrid

16. A lone pair orbital for O4 with 1.9939 electrons
__made from a s0.25 p3 hybrid

-With core pairs on: O 1 O 2 O 3 O 4 -

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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.

20 ----- -2.429

19 ----- -3.303


18 ----- -4.984 17 ----- -4.987


16 -^-v- -6.674


15 -^-v- -8.684 14 -^-v- -8.685


13 -^-v- -11.94 12 -^-v- -11.95

11 -^-v- -12.80


10 -^-v- -14.14


9 -^-v- -15.67


8 -^-v- -19.61


7 -^-v- -25.90 6 -^-v- -25.90


5 -^-v- -32.43


4 -^-v- -511.1 3 -^-v- -511.1 2 -^-v- -511.1 1 -^-v- -511.1

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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 = -300.6391667403 Hartrees

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