HOF

H3
|
O1 - F2
Tell me about atomic charges, the dipole moment, bond lengths, angles, bond orders,
or molecular orbital energies.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

O1 charge=-0.309
F2 charge=-0.099
H3 charge= 0.408
with a dipole moment of 2.13266 Debye

Bond Lengths:

between O1 and F2: distance=1.466 ang___ between O1 and H3: distance=0.986 ang___

Bond Angles:

for H3-O1-F2: angle=97.53 deg___

Top of page.

Bond Orders (Mulliken):

between O1 and F2: order=0.789___ between O1 and H3: order=0.868___

Top of page.

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 1.9989 electrons
__has 40.03% O 1 character in a p3 hybrid
__has 59.97% F 2 character in a p3 hybrid

2. A bonding orbital for O1-H3 with 1.9962 electrons
__has 73.62% O 1 character in a s0.80 p3 hybrid
__has 26.38% H 3 character in a s orbital

5. A lone pair orbital for O1 with 1.9993 electrons
__made from a s orbital

6. A lone pair orbital for O1 with 1.9979 electrons
__made from a p-pi orbital ( 99.96% p)

7. A lone pair orbital for F2 with 1.9998 electrons
__made from a s orbital

8. A lone pair orbital for F2 with 1.9993 electrons
__made from a p-pi orbital ( 99.99% p)

9. A lone pair orbital for F2 with 1.9983 electrons
__made from a p3 hybrid

-With core pairs on: O 1 F 2 -

Top of page.

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.

Top of page.

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 ----- 8.651

12 ----- 7.555

11 ----- 0.425


10 ----- -4.104

9 -^-v- -7.496

8 -^-v- -9.230

7 -^-v- -11.17

6 -^-v- -12.31

5 -^-v- -14.37

4 -^-v- -24.33

3 -^-v- -30.95


2 -^-v- -509.5

1 -^-v- -657.0

Top of page.

-> Return to structure input form -> Return to Chemistry Home Page