FOO•

F3
\
O1 = O2
The multiplicity is 2.

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= 0.177
O2 charge= 0.048
F3 charge=-0.226
with a dipole moment of 1.89782 Debye

Bond Lengths:

between O1 and O2: distance=1.217 ang___ between O1 and F3: distance=1.668 ang___
between O2 and F3: distance=2.405 ang___

Bond Angles:

for F3-O1-O2: angle=112.0 deg___

Top of page.

Bond Orders (Mulliken):

between O1 and O2: order=1.344___ between O1 and F3: order=0.658___
between O2 and F3: order=0.149___

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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

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-O2 with 0.9983 electrons
__has 51.46% O 1 character in a s0.77 p3 hybrid
__has 48.54% O 2 character in a s0.63 p3 hybrid

2. A bonding orbital for O1-F3 with 0.9982 electrons
__has 37.04% O 1 character in a s0.08 p3 hybrid
__has 62.96% F 3 character in a s0.11 p3 hybrid

6. A lone pair orbital for O1 with 0.9995 electrons
__made from a sp0.28 hybrid

7. A lone pair orbital for O1 with 0.9981 electrons
__made from a p-pi orbital ( 99.97% p)

8. A lone pair orbital for O2 with 0.9994 electrons
__made from a sp0.21 hybrid

9. A lone pair orbital for O2 with 0.9985 electrons
__made from a p-pi orbital ( 99.97% p)

10. A lone pair orbital for O2 with 0.8943 electrons
__made from a p3 hybrid

11. A lone pair orbital for F3 with 0.9999 electrons
__made from a p-pi orbital (100.00% p)

12. A lone pair orbital for F3 with 0.9998 electrons
__made from a sp0.21 hybrid

13. A lone pair orbital for F3 with 0.9981 electrons
__made from a s0.48 p3 hybrid

72. A antibonding orbital for O1-F3 with 0.1047 electrons
__has 62.96% O 1 character in a s0.08 p3 hybrid
__has 37.04% F 3 character in a s0.11 p3 hybrid

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

Up Electrons

1. A bonding orbital for O1-O2 with 0.9979 electrons
__has 54.24% O 1 character in a s0.89 p3 hybrid
__has 45.76% O 2 character in a s0.76 p3 hybrid

2. A bonding orbital for O1-F3 with 0.9975 electrons
__has 41.75% O 1 character in a s0.12 p3 hybrid
__has 58.25% F 3 character in a s0.10 p3 hybrid

6. A lone pair orbital for O1 with 0.9993 electrons
__made from a sp0.35 hybrid

7. A lone pair orbital for O1 with 0.8121 electrons
__made from a p-pi orbital ( 99.84% p 0.16% d)

8. A lone pair orbital for O2 with 0.9992 electrons
__made from a sp0.26 hybrid

9. A lone pair orbital for O2 with 0.8723 electrons
__made from a p3 hybrid

10. A lone pair orbital for O2 with 0.1892 electrons
__made from a p-pi orbital ( 99.40% p 0.60% d)

11. A lone pair orbital for F3 with 0.9999 electrons
__made from a sp0.23 hybrid

12. A lone pair orbital for F3 with 0.9984 electrons
__made from a s0.56 p3 hybrid

13. A lone pair orbital for F3 with 0.9983 electrons
__made from a p-pi orbital (100.00% p)

72. A antibonding orbital for O1-F3 with 0.1268 electrons
__has 58.25% O 1 character in a s0.12 p3 hybrid
__has 41.75% F 3 character in a s0.10 p3 hybrid

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

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.

The interaction of the second lone pair donor orbital, 7, for O1 with the third lone pair acceptor orbital, 10, for O2 is 502. kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 72, for O1-F3 is 250. kJ/mol.

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. Only the spin up electron orbital energies are given.

17 ----- 7.071 16 ----- 7.043

15 ----- 1.682


14 ----- -6.131


13 -^--- -7.847


12 -^-v- -9.231

11 -^-v- -9.566

10 -^-v- -9.753


9 -^-v- -14.87

8 -^-v- -14.97

7 -^-v- -15.45


6 -^-v- -21.35


5 -^-v- -28.17


4 -^-v- -34.45


3 -^-v- -511.7


2 -^-v- -513.6


1 -^-v- -655.8

Top of page.

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 = -250.1975935064 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page