## ClF3, chlorine trifluoride

 F3 | CL1 - F2 | F4
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= 0.640
F2 charge=-0.108
F3 charge=-0.265
F4 charge=-0.266
with a dipole moment of 0.84002 Debye

## Bond Lengths:

between CL1 and F2: distance=1.707 ang___ between CL1 and F3: distance=1.797 ang___
between CL1 and F4: distance=1.798 ang___ between F3 and F4: distance=3.594 ang___

## Bond Angles:

for F3-CL1-F2: angle=91.06 deg___ for F4-CL1-F2: angle=91.23 deg___

## Bond Orders (Mulliken):

between CL1 and F2: order=0.867___ between CL1 and F3: order=0.548___
between CL1 and F4: order=0.548___ between F3 and F4: order=0.066___

## 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-F2 with 1.9478 electrons
__has 35.89% Cl 1 character in a s0.24 p3 d0.40 hybrid
__has 64.11% F 2 character in a s0.18 p3 hybrid

2. A bonding orbital for Cl1-F3 with 1.8731 electrons
__has 17.87% Cl 1 character in a s0.22 p3 d2.07 hybrid
__has 82.13% F 3 character in a s0.21 p3 hybrid

3. A bonding orbital for Cl1-F4 with 1.8732 electrons
__has 17.85% Cl 1 character in a s0.22 p3 d2.07 hybrid
__has 82.15% F 4 character in a s0.21 p3 hybrid

12. A lone pair orbital for Cl1 with 1.9991 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for Cl1 with 1.9970 electrons

14. A lone pair orbital for F2 with 1.9996 electrons

15. A lone pair orbital for F2 with 1.9979 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for F2 with 1.9862 electrons
__made from a p-pi orbital ( 99.98% p)

17. A lone pair orbital for F3 with 1.9994 electrons

18. A lone pair orbital for F3 with 1.9982 electrons
__made from a p-pi orbital ( 99.99% p)

19. A lone pair orbital for F3 with 1.9777 electrons
__made from a s0.06 p3 hybrid

20. A lone pair orbital for F4 with 1.9994 electrons

21. A lone pair orbital for F4 with 1.9982 electrons
__made from a p-pi orbital ( 99.99% p)

22. A lone pair orbital for F4 with 1.9777 electrons
__made from a s0.07 p3 hybrid

102. A antibonding orbital for Cl1-F3 with 0.1449 electrons
__has 82.13% Cl 1 character in a s0.22 p3 d2.07 hybrid
__has 17.87% F 3 character in a s0.21 p3 hybrid

103. A antibonding orbital for Cl1-F4 with 0.1451 electrons
__has 82.15% Cl 1 character in a s0.22 p3 d2.07 hybrid
__has 17.85% F 4 character in a s0.21 p3 hybrid

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

#### 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 bonding donor orbital, 1, for Cl1-F2 with the antibonding acceptor orbital, 102, for Cl1-F3 is 147. kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-F2 with the antibonding acceptor orbital, 103, for Cl1-F4 is 147. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the antibonding acceptor orbital, 101, for Cl1-F2 is 89.7 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the antibonding acceptor orbital, 102, for Cl1-F3 is 38.5 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the antibonding acceptor orbital, 103, for Cl1-F4 is 475. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-F4 with the antibonding acceptor orbital, 101, for Cl1-F2 is 89.6 kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-F4 with the antibonding acceptor orbital, 102, for Cl1-F3 is 474. kJ/mol.

The interaction of bonding donor orbital, 3, for Cl1-F4 with the antibonding acceptor orbital, 103, for Cl1-F4 is 38.6 kJ/mol.

The interaction of lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 103, for Cl1-F4 is 20.9 kJ/mol.

The interaction of lone pair donor orbital, 20, for F4 with the antibonding acceptor orbital, 102, for Cl1-F3 is 20.8 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.

26 ----- 6.098
25 ----- 5.669

24 ----- -4.553

23 ----- -6.730

22 -^-v- -8.745

21 -^-v- -9.977

20 -^-v- -10.21

19 -^-v- -10.34

18 -^-v- -10.90
17 -^-v- -10.97

16 -^-v- -11.88

15 -^-v- -13.38

14 -^-v- -15.25

13 -^-v- -15.53

12 -^-v- -23.05

11 -^-v- -29.46

10 -^-v- -29.60

9 -^-v- -32.04

8 -^-v- -196.1

7 -^-v- -196.8
6 -^-v- -196.9

5 -^-v- -254.8

4 -^-v- -656.4 3 -^-v- -656.4

2 -^-v- -658.3

1 -^-v- -2736.

## 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 = -759.6861837386 Hartrees