## ClF4- triplet ion attempt

 F3 \ F5 - CL1 - F2 F4
The ion charge is -1. The multiplicity is 3.

## Atomic Charges and Dipole Moment

CL1 charge= 0.475
F2 charge=-0.343
F3 charge=-0.349
F4 charge=-0.391
F5 charge=-0.390
with a dipole moment of 2.73313 Debye

## Bond Lengths:

between CL1 and F2: distance=1.835 ang___ between CL1 and F3: distance=1.844 ang___
between CL1 and F4: distance=2.252 ang___ between CL1 and F5: distance=2.243 ang___

## Bond Angles:

for F3-CL1-F2: angle=168.4 deg___ for F4-CL1-F2: angle=91.15 deg___
for F5-CL1-F2: angle=94.03 deg___

## Bond Orders (Mulliken):

between CL1 and F2: order=0.336___ between CL1 and F3: order=0.330___
between CL1 and F4: order=0.085___ between CL1 and F5: order=0.088___

## 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 Cl1-F2 with 0.9994 electrons
__has 19.13% Cl 1 character in a p3 d0.07 hybrid
__has 80.87% F 2 character in a s0.37 p3 hybrid

11. A lone pair orbital for Cl1 with 0.9991 electrons

12. A lone pair orbital for Cl1 with 0.9985 electrons

13. A lone pair orbital for Cl1 with 0.9979 electrons

14. A lone pair orbital for F2 with 0.9997 electrons

15. A lone pair orbital for F2 with 0.9993 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for F2 with 0.9993 electrons

17. A lone pair orbital for F3 with 0.9997 electrons

18. A lone pair orbital for F3 with 0.9993 electrons
__made from a p-pi orbital ( 99.99% p)

19. A lone pair orbital for F3 with 0.9993 electrons

20. A lone pair orbital for F3 with 0.8409 electrons
__made from a s0.37 p3 hybrid

21. A lone pair orbital for F4 with 0.9999 electrons
__made from a s0.06 p3 hybrid

22. A lone pair orbital for F4 with 0.9999 electrons

23. A lone pair orbital for F4 with 0.9994 electrons

24. A lone pair orbital for F4 with 0.9986 electrons

25. A lone pair orbital for F5 with 0.9999 electrons
__made from a s0.06 p3 hybrid

26. A lone pair orbital for F5 with 0.9999 electrons

27. A lone pair orbital for F5 with 0.9994 electrons
__made from a p-pi orbital (100.00% p)

28. A lone pair orbital for F5 with 0.9986 electrons

127. A antibonding orbital for Cl1-F2 with 0.1362 electrons
__has 80.87% Cl 1 character in a p3 d0.07 hybrid
__has 19.13% F 2 character in a s0.37 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 F 2 F 3 F 4 F 5 -

#### Up Electrons

1. A bonding orbital for Cl1-F2 with 0.9984 electrons
__has 18.13% Cl 1 character in a p3 d0.07 hybrid
__has 81.87% F 2 character in a s0.38 p3 hybrid

2. A bonding orbital for Cl1-F4 with 0.9404 electrons
__has 95.10% Cl 1 character in a p3 hybrid
__has 4.90% F 4 character in a p3 hybrid

12. A lone pair orbital for Cl1 with 0.9983 electrons

13. A lone pair orbital for Cl1 with 0.9110 electrons
__made from a s0.74 p3 hybrid

14. A lone pair orbital for F2 with 0.9996 electrons

15. A lone pair orbital for F2 with 0.9986 electrons
__made from a s0.12 p3 hybrid

16. A lone pair orbital for F2 with 0.9981 electrons

17. A lone pair orbital for F3 with 0.9996 electrons

18. A lone pair orbital for F3 with 0.9985 electrons
__made from a s0.14 p3 hybrid

19. A lone pair orbital for F3 with 0.9981 electrons

20. A lone pair orbital for F3 with 0.8423 electrons
__made from a s0.37 p3 hybrid

21. A lone pair orbital for F4 with 0.9999 electrons

22. A lone pair orbital for F4 with 0.9998 electrons

23. A lone pair orbital for F4 with 0.9992 electrons

24. A lone pair orbital for F5 with 0.9999 electrons

25. A lone pair orbital for F5 with 0.9998 electrons

26. A lone pair orbital for F5 with 0.9991 electrons
__made from a p-pi orbital (100.00% p)

27. A lone pair orbital for F5 with 0.1005 electrons

126. A antibonding orbital for Cl1-F2 with 0.1329 electrons
__has 81.87% Cl 1 character in a p3 d0.07 hybrid
__has 18.13% F 2 character in a s0.38 p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 F 2 F 3 F 4 F 5 -

#### 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, 13, for Cl1 with the antibonding acceptor orbital, 127, for Cl1-F4 is 90.5 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F4 with the 4th lone pair acceptor orbital, 27, for F5 is 91.5 kJ/mol.

The interaction of lone pair donor orbital, 12, for Cl1 with the 4th lone pair acceptor orbital, 27, for F5 is 4.89 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for Cl1 with the 4th lone pair acceptor orbital, 27, for F5 is 72.2 kJ/mol.

The interaction of lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 126, for Cl1-F2 is 28.2 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 126, for Cl1-F2 is 4.05 kJ/mol.

The interaction of 4th lone pair donor orbital, 20, for F3 with the antibonding acceptor orbital, 126, for Cl1-F2 is 310. kJ/mol.

The interaction of 4th lone pair donor orbital, 27, for F5 with the antibonding acceptor orbital, 127, for Cl1-F4 is 18.1 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. Only the spin up electron orbital energies are given.

32 ----- 11.66
31 ----- 11.32 30 ----- 11.29

29 ----- 0.643

28 -^--- -2.654
27 -^--- -2.739

26 -^-v- -3.460
25 -^-v- -3.519
24 -^-v- -3.537

23 -^-v- -3.717

22 -^-v- -4.251

21 -^-v- -4.631

20 -^-v- -4.966 19 -^-v- -4.975

18 -^-v- -5.082

17 -^-v- -7.171
16 -^-v- -7.235

15 -^-v- -9.036

14 -^-v- -17.21

13 -^-v- -22.03
12 -^-v- -22.10

11 -^-v- -23.69

10 -^-v- -24.14

9 -^-v- -189.4
8 -^-v- -189.4

7 -^-v- -190.0

6 -^-v- -247.8

5 -^-v- -649.6
4 -^-v- -649.6

3 -^-v- -650.7
2 -^-v- -650.8

1 -^-v- -2729.

## 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 = -859.6486777186 Hartrees