## FOCl

 CL3 \ O1 - F2
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=-0.061
F2 charge=-0.085
CL3 charge= 0.146
with a dipole moment of 1.58521 Debye

## Bond Lengths:

between O1 and F2: distance=1.495 ang___ between O1 and CL3: distance=1.712 ang___

## Bond Angles:

for CL3-O1-F2: angle=108.3 deg___

## Bond Orders (Mulliken):

between O1 and F2: order=0.805___ between O1 and CL3: order=0.830___

## 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 1.9967 electrons
__has 42.57% O 1 character in a s0.22 p3 hybrid
__has 57.43% F 2 character in a s0.22 p3 hybrid

2. A bonding orbital for O1-Cl3 with 1.9940 electrons
__has 63.32% O 1 character in a s0.40 p3 hybrid
__has 36.68% Cl 3 character in a s0.20 p3 hybrid

10. A lone pair orbital for O1 with 1.9993 electrons

11. A lone pair orbital for O1 with 1.9957 electrons
__made from a p-pi orbital ( 99.97% p)

12. A lone pair orbital for F2 with 1.9995 electrons

13. A lone pair orbital for F2 with 1.9995 electrons
__made from a p-pi orbital ( 99.99% p)

14. A lone pair orbital for F2 with 1.9909 electrons
__made from a s0.55 p3 hybrid

15. A lone pair orbital for Cl3 with 1.9996 electrons

16. A lone pair orbital for Cl3 with 1.9991 electrons
__made from a p-pi orbital (100.00% p)

17. A lone pair orbital for Cl3 with 1.9656 electrons
__made from a s0.08 p3 hybrid

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

#### 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 third lone pair donor orbital, 17, for Cl3 with the antibonding acceptor orbital, 78, for O1-F2 is 55.0 kJ/mol.

## 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.

21 ----- 7.065

20 ----- 6.287

19 ----- -3.925

18 ----- -5.348

17 -^-v- -7.337

16 -^-v- -9.197

15 -^-v- -9.616

14 -^-v- -9.893

13 -^-v- -11.87

12 -^-v- -12.91

11 -^-v- -14.53

10 -^-v- -20.38

9 -^-v- -25.95

8 -^-v- -31.02

7 -^-v- -192.3

6 -^-v- -192.4

5 -^-v- -193.0

4 -^-v- -250.8

3 -^-v- -511.2

2 -^-v- -657.1

1 -^-v- -2732.

## 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 = -635.2076684855 Hartrees