HFO2, HOF->O, Fluorous acid

\ |
F1 - O2
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

F1 charge= 0.120
O2 charge=-0.391
O3 charge=-0.109
H4 charge= 0.380
with a dipole moment of 1.89634 Debye

Bond Lengths:

between F1 and O2: distance=1.850 ang___ between F1 and O3: distance=1.383 ang___
between O2 and O3: distance=2.801 ang___ between O2 and H4: distance=0.988 ang___

Bond Angles:

for O3-F1-O2: angle=119.4 deg___ for H4-O2-F1: angle=92.87 deg___

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Bond Orders (Mulliken):

between F1 and O2: order=0.557___ between F1 and O3: order=0.503___
between O2 and O3: order=0.296___ between O2 and H4: order=0.855___

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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 F1-O2 with 1.9902 electrons
__has 74.80% F 1 character in a s0.16 p3 hybrid
__has 25.20% O 2 character in a p3 hybrid

2. A bonding orbital for F1-O3 with 1.9911 electrons
__has 77.30% F 1 character in a s0.89 p3 hybrid
__has 22.70% O 3 character in a s0.14 p3 hybrid

3. A bonding orbital for O2-H4 with 1.9987 electrons
__has 74.27% O 2 character in a s0.79 p3 hybrid
__has 25.73% H 4 character in a s orbital

7. A lone pair orbital for F1 with 1.9995 electrons
__made from a sp0.38 hybrid

8. A lone pair orbital for F1 with 1.9985 electrons
__made from a p3 hybrid

9. A lone pair orbital for O2 with 1.9990 electrons
__made from a sp0.69 hybrid

10. A lone pair orbital for O2 with 1.9981 electrons
__made from a s0.70 p3 hybrid

11. A lone pair orbital for O3 with 1.9994 electrons
__made from a sp0.06 hybrid

12. A lone pair orbital for O3 with 1.9983 electrons
__made from a p-pi orbital ( 99.99% p)

13. A lone pair orbital for O3 with 1.8003 electrons
__made from a s0.08 p3 hybrid

76. A antibonding orbital for F1-O2 with 0.2053 electrons
__has 25.20% F 1 character in a s0.16 p3 hybrid
__has 74.80% O 2 character in a p3 hybrid

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

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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 F1-O2 with the antibonding acceptor orbital, 77, for F1-O3 is 22.2 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 76, for F1-O2 is 218. 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.

17 ----- 7.732

16 ----- 0.645

15 ----- -3.251

14 ----- -7.362
13 -^-v- -7.403

12 -^-v- -8.014

11 -^-v- -8.699

10 -^-v- -11.38

9 -^-v- -13.49

8 -^-v- -14.22

7 -^-v- -14.85

6 -^-v- -22.98

5 -^-v- -25.05

4 -^-v- -33.71

3 -^-v- -508.5

2 -^-v- -509.9

1 -^-v- -660.3

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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 = -250.6967291702 Hartrees

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