FClO

 F3 \ Cl1 - 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

CL1 charge= 0.502
O2 charge=-0.266
F3 charge=-0.235
with a dipole moment of 2.27941 Debye

Bond Lengths:

between CL1 and O2: distance=1.548 ang___ between CL1 and F3: distance=1.812 ang___
between O2 and F3: distance=2.808 ang___

Bond Angles:

for F3-CL1-O2: angle=113.1 deg___

Bond Orders (Mulliken):

between CL1 and O2: order=1.299___ between CL1 and F3: order=0.578___
between O2 and F3: order=0.103___

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 Cl1-O2 with 1.9900 electrons
__has 50.98% Cl 1 character in a s0.64 p3 hybrid
__has 49.02% O 2 character in a s0.32 p3 hybrid

2. A bonding orbital for Cl1-F3 with 1.9938 electrons
__has 31.98% Cl 1 character in a s0.10 p3 d0.05 hybrid
__has 68.02% F 3 character in a s0.16 p3 hybrid

10. A lone pair orbital for Cl1 with 1.9988 electrons

11. A lone pair orbital for Cl1 with 1.9979 electrons
__made from a p-pi orbital ( 99.98% p)

12. A lone pair orbital for O2 with 1.9992 electrons

13. A lone pair orbital for O2 with 1.9869 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

14. A lone pair orbital for O2 with 1.6638 electrons
__made from a s0.05 p3 hybrid

15. A lone pair orbital for F3 with 1.9997 electrons

16. A lone pair orbital for F3 with 1.9987 electrons
__made from a p-pi orbital ( 99.99% p)

17. A lone pair orbital for F3 with 1.9888 electrons
__made from a s0.09 p3 hybrid

79. A antibonding orbital for Cl1-F3 with 0.3002 electrons
__has 68.02% Cl 1 character in a s0.10 p3 d0.05 hybrid
__has 31.98% F 3 character in a s0.16 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 O 2 F 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, 14, for O2 with the antibonding acceptor orbital, 79, for Cl1-F3 is 408. 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 ----- 6.533
20 ----- 6.091

19 ----- -2.647

18 ----- -5.824

17 -^-v- -6.872

16 -^-v- -9.589

15 -^-v- -9.802

14 -^-v- -10.06

13 -^-v- -12.27

12 -^-v- -13.02

11 -^-v- -14.01

10 -^-v- -20.37

9 -^-v- -27.90

8 -^-v- -29.73

7 -^-v- -194.7

6 -^-v- -195.3

5 -^-v- -195.5

4 -^-v- -253.4

3 -^-v- -508.8

2 -^-v- -656.3

1 -^-v- -2734.

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 = -635.2053940913 Hartrees