Cl3F

F3
|
CL1
/ \
CL4CL2
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= 0.280
CL2 charge=-0.022
F3 charge=-0.201
CL4 charge=-0.056
with a dipole moment of 1.38140 Debye

Bond Lengths:

between CL1 and CL2: distance=2.242 ang___ between CL1 and F3: distance=1.862 ang___
between CL1 and CL4: distance=2.250 ang___ between CL2 and F3: distance=3.425 ang___
between CL2 and CL4: distance=3.743 ang___ between F3 and CL4: distance=3.793 ang___

Bond Angles:

for F3-CL1-CL2: angle=112.7 deg___ for CL4-CL1-CL2: angle=112.8 deg___

Top of page.

Bond Orders (Mulliken):

between CL1 and CL2: order=0.810___ between CL1 and F3: order=0.330___
between CL1 and CL4: order=0.736___ between CL2 and F3: order=0.066___
between CL2 and CL4: order=0.156___ between F3 and CL4: order=0.121___

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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Cl1-Cl2 with 1.9732 electrons
__has 53.33% Cl 1 character in a p3 hybrid
__has 46.67% Cl 2 character in a s0.09 p3 hybrid

2. A bonding orbital for Cl1-Cl4 with 1.9778 electrons
__has 44.06% Cl 1 character in a p3 hybrid
__has 55.94% Cl 4 character in a s0.11 p3 hybrid

19. A lone pair orbital for Cl1 with 1.9982 electrons
__made from a s0.09 p3 hybrid

20. A lone pair orbital for Cl1 with 1.9982 electrons
__made from a s orbital

21. A lone pair orbital for Cl2 with 1.9997 electrons
__made from a s orbital

22. A lone pair orbital for Cl2 with 1.9991 electrons
__made from a p-pi orbital ( 99.99% p)

23. A lone pair orbital for Cl2 with 1.9754 electrons
__made from a p-pi orbital ( 99.97% p)

24. A lone pair orbital for F3 with 1.9993 electrons
__made from a sp0.06 hybrid

25. A lone pair orbital for F3 with 1.9986 electrons
__made from a p-pi orbital ( 99.99% p)

26. A lone pair orbital for F3 with 1.9694 electrons
__made from a p-pi orbital ( 99.99% p)

27. A lone pair orbital for F3 with 1.5796 electrons
__made from a s0.20 p3 hybrid

28. A lone pair orbital for Cl4 with 1.9996 electrons
__made from a s orbital

29. A lone pair orbital for Cl4 with 1.9989 electrons
__made from a p-pi orbital ( 99.98% p)

30. A lone pair orbital for Cl4 with 1.9562 electrons
__made from a p3 hybrid

116. A antibonding orbital for Cl1-Cl2 with 0.1839 electrons
__has 46.67% Cl 1 character in a p3 hybrid
__has 53.33% Cl 2 character in a s0.09 p3 hybrid

117. A antibonding orbital for Cl1-Cl4 with 0.3348 electrons
__has 55.94% Cl 1 character in a p3 hybrid
__has 44.06% Cl 4 character in a s0.11 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 F 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 -

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, 20, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-Cl4 is 35.3 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for Cl2 with the antibonding acceptor orbital, 117, for Cl1-Cl4 is 23.9 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl4 with the antibonding acceptor orbital, 116, for Cl1-Cl2 is 33.8 kJ/mol.

The interaction of antibonding donor orbital, 117, for Cl1-Cl4 with the antibonding acceptor orbital, 116, for Cl1-Cl2 is 161. kJ/mol.

The interaction of lone pair donor orbital, 24, for F3 with the antibonding acceptor orbital, 116, for Cl1-Cl2 is 13.8 kJ/mol.

The interaction of lone pair donor orbital, 24, for F3 with the antibonding acceptor orbital, 117, for Cl1-Cl4 is 38.2 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for F3 with the antibonding acceptor orbital, 116, for Cl1-Cl2 is 24.0 kJ/mol.

The interaction of the third lone pair donor orbital, 26, for F3 with the antibonding acceptor orbital, 117, for Cl1-Cl4 is 9.74 kJ/mol.

The interaction of 4th lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 116, for Cl1-Cl2 is 158. kJ/mol.

The interaction of 4th lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 117, for Cl1-Cl4 is 533. 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.

34 ----- 6.129

33 ----- 5.258


32 ----- -5.884

31 ----- -6.614


30 -^-v- -8.090

29 -^-v- -8.802 28 -^-v- -8.809
27 -^-v- -8.857

26 -^-v- -9.369

25 -^-v- -9.475

24 -^-v- -9.968


23 -^-v- -11.74


22 -^-v- -13.51

21 -^-v- -13.93


20 -^-v- -20.20


19 -^-v- -21.38


18 -^-v- -24.35


17 -^-v- -28.97


16 -^-v- -191.3

15 -^-v- -191.5

14 -^-v- -191.6

13 -^-v- -191.8
12 -^-v- -191.8

11 -^-v- -192.2


10 -^-v- -194.8

9 -^-v- -195.4

8 -^-v- -195.5


7 -^-v- -249.8

6 -^-v- -250.1


5 -^-v- -253.5


4 -^-v- -656.0


3 -^-v- -2731.

2 -^-v- -2731.


1 -^-v- -2735.

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 = -1480.4606028249 Hartrees

Top of page.

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