HOFH+

 H3 | O1 - F2 | H4
The ion charge is 1.

Atomic Charges and Dipole Moment

O1 charge=-0.140
F2 charge=-0.011
H3 charge= 0.536
H4 charge= 0.615
with a dipole moment of 0.91529 Debye

Bond Lengths:

between O1 and F2: distance=1.545 ang___ between O1 and H3: distance=1.010 ang___
between F2 and H4: distance=0.986 ang___

Bond Angles:

for H3-O1-F2: angle=96.55 deg___ for H4-F2-O1: angle=101.3 deg___

Bond Orders (Mulliken):

between O1 and F2: order=0.596___ between O1 and H3: order=0.785___
between F2 and H4: order=0.712___

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-F2 with 1.9987 electrons
__has 21.97% O 1 character in a s0.08 p3 hybrid
__has 78.03% F 2 character in a s0.40 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9957 electrons
__has 77.41% O 1 character in a s0.83 p3 hybrid
__has 22.59% H 3 character in a s orbital

3. A bonding orbital for F2-H4 with 1.9989 electrons
__has 84.13% F 2 character in a s0.81 p3 hybrid
__has 15.87% H 4 character in a s orbital

6. A lone pair orbital for O1 with 1.9991 electrons

7. A lone pair orbital for O1 with 1.9987 electrons

8. A lone pair orbital for F2 with 1.9991 electrons

9. A lone pair orbital for F2 with 1.9989 electrons
__made from a s0.08 p3 hybrid

-With core pairs on: O 1 F 2 -

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.

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.

13 ----- 1.200

12 ----- -6.096

11 ----- -8.358

10 ----- -14.76

9 -^-v- -16.50

8 -^-v- -19.64

7 -^-v- -21.51

6 -^-v- -23.66

5 -^-v- -25.02

4 -^-v- -33.88

3 -^-v- -42.18

2 -^-v- -518.6

1 -^-v- -668.6

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 = -175.8147754749 Hartrees