## FClPCl

 F3 \\ CL1 - P2 CL4
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= 0.187
P2 charge= 0.241
F3 charge=-0.406
CL4 charge=-0.022
with a dipole moment of 5.74946 Debye

## Bond Lengths:

between CL1 and P2: distance=2.007 ang___ between CL1 and F3: distance=2.153 ang___

## Bond Angles:

for F3-CL1-P2: angle=130.8 deg___ for CL4-P2-CL1: angle=107.3 deg___

## Bond Orders (Mulliken):

between CL1 and P2: order=-0.621___ between CL1 and F3: order=1.465___

## 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-P2 with 1.8990 electrons
__has 75.75% Cl 1 character in a sp1.47 d0.10 hybrid
__has 24.25% P 2 character in a sp2.49 hybrid

2. A bonding orbital for Cl1-F3 with 1.9191 electrons
__has 73.09% Cl 1 character in a p3 d0.12 hybrid
__has 26.91% F 3 character in a p3 d0.21 hybrid

19. A lone pair orbital for Cl1 with 1.9997 electrons

20. A lone pair orbital for Cl1 with 1.9997 electrons

21. A lone pair orbital for Cl1 with 1.9996 electrons

22. A lone pair orbital for Cl1 with 1.9990 electrons
__made from a p3 d0.21 hybrid

23. A lone pair orbital for Cl1 with 1.9980 electrons
__made from a sp1.92 d28.0 hybrid

24. A lone pair orbital for Cl1 with 1.9959 electrons
__made from a s0.16 p3 d48.6 hybrid

25. A lone pair orbital for Cl1 with 1.9920 electrons
__made from a s0.69 p3 d47.4 hybrid

26. A lone pair orbital for Cl1 with 1.9898 electrons
__made from a s0.35 p3 d184. hybrid

27. A lone pair orbital for Cl1 with 1.9809 electrons
__made from a s0.46 p3 d40.9 hybrid

28. A lone pair orbital for Cl1 with 1.8131 electrons
__made from a sp2.07 d0.27 hybrid

32. A lone pair orbital for F3 with 1.9999 electrons

33. A lone pair orbital for F3 with 1.9999 electrons
__made from a s0.06 p3 hybrid

34. A lone pair orbital for F3 with 1.9999 electrons

35. A lone pair orbital for F3 with 1.9999 electrons

36. A lone pair orbital for F3 with 1.8168 electrons

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 P 2 P 2 P 2 P 2 P 2 F 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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, 2, for Cl1-F3 with the lone pair acceptor orbital, 29, for P2 is 720. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the second lone pair acceptor orbital, 30, for P2 is 57.5 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the antibonding acceptor orbital, 117, for Cl1-F3 is 105. kJ/mol.

The interaction of 7th lone pair donor orbital, 25, for Cl1 with the second lone pair acceptor orbital, 30, for P2 is 21.0 kJ/mol.

The interaction of 7th lone pair donor orbital, 25, for Cl1 with the third lone pair acceptor orbital, 31, for P2 is 28.9 kJ/mol.

The interaction of 8th lone pair donor orbital, 26, for Cl1 with the lone pair acceptor orbital, 29, for P2 is 78.9 kJ/mol.

The interaction of 9th lone pair donor orbital, 27, for Cl1 with the second lone pair acceptor orbital, 30, for P2 is 120. kJ/mol.

The interaction of 9th lone pair donor orbital, 27, for Cl1 with the third lone pair acceptor orbital, 31, for P2 is 46.6 kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the lone pair acceptor orbital, 29, for P2 is 43.6 kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the second lone pair acceptor orbital, 30, for P2 is 505. kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the third lone pair acceptor orbital, 31, for P2 is 27.1 kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-F3 is 30.5 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-P2 with the lone pair acceptor orbital, 37, for Cl4 is 490. kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the lone pair acceptor orbital, 37, for Cl4 is 10.9 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the second lone pair acceptor orbital, 38, for Cl4 is 20.7 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the third lone pair acceptor orbital, 39, for Cl4 is 31.3 kJ/mol.

The interaction of bonding donor orbital, 2, for Cl1-F3 with the 4th lone pair acceptor orbital, 40, for Cl4 is 2.84 kJ/mol.

The interaction of 5th lone pair donor orbital, 23, for Cl1 with the third lone pair acceptor orbital, 39, for Cl4 is 3.51 kJ/mol.

The interaction of 5th lone pair donor orbital, 23, for Cl1 with the 4th lone pair acceptor orbital, 40, for Cl4 is 5.73 kJ/mol.

The interaction of 6th lone pair donor orbital, 24, for Cl1 with the lone pair acceptor orbital, 37, for Cl4 is 4.10 kJ/mol.

The interaction of 6th lone pair donor orbital, 24, for Cl1 with the second lone pair acceptor orbital, 38, for Cl4 is 11.1 kJ/mol.

The interaction of 6th lone pair donor orbital, 24, for Cl1 with the third lone pair acceptor orbital, 39, for Cl4 is 6.48 kJ/mol.

The interaction of 6th lone pair donor orbital, 24, for Cl1 with the 4th lone pair acceptor orbital, 40, for Cl4 is 14.2 kJ/mol.

The interaction of 7th lone pair donor orbital, 25, for Cl1 with the second lone pair acceptor orbital, 38, for Cl4 is 18.5 kJ/mol.

The interaction of 8th lone pair donor orbital, 26, for Cl1 with the third lone pair acceptor orbital, 39, for Cl4 is 9.24 kJ/mol.

The interaction of 9th lone pair donor orbital, 27, for Cl1 with the second lone pair acceptor orbital, 38, for Cl4 is 40.5 kJ/mol.

The interaction of 9th lone pair donor orbital, 27, for Cl1 with the third lone pair acceptor orbital, 39, for Cl4 is 2.05 kJ/mol.

The interaction of 9th lone pair donor orbital, 27, for Cl1 with the 4th lone pair acceptor orbital, 40, for Cl4 is 2.51 kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the lone pair acceptor orbital, 37, for Cl4 is 19.1 kJ/mol.

The interaction of10th lone pair donor orbital, 28, for Cl1 with the 4th lone pair acceptor orbital, 40, for Cl4 is 28.3 kJ/mol.

The interaction of 5th lone pair donor orbital, 36, for F3 with the second lone pair acceptor orbital, 38, for Cl4 is 9.91 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.

33 ----- 2.701

32 ----- -2.577

31 ----- -3.373

30 ----- -5.847

29 -^-v- -6.990

28 -^-v- -7.110

27 -^-v- -7.241

26 -^-v- -9.131

25 -^-v- -9.491

24 -^-v- -9.892

23 -^-v- -11.09
22 -^-v- -11.16

21 -^-v- -12.61

20 -^-v- -16.21

19 -^-v- -22.24

18 -^-v- -23.46

17 -^-v- -25.61

16 -^-v- -126.6

15 -^-v- -126.8
14 -^-v- -126.9

13 -^-v- -174.3

12 -^-v- -191.9
11 -^-v- -192.0

10 -^-v- -192.2

9 -^-v- -192.8

8 -^-v- -193.1
7 -^-v- -193.1

6 -^-v- -250.3

5 -^-v- -251.3

4 -^-v- -653.1

3 -^-v- -2072.

2 -^-v- -2731.

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 = -1361.6913780533 Hartrees