## POCl3, O=PCl3, phosphorylchloride

 O3 \\ Cl5 - P1 - Cl2 / 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

P1 charge= 0.286
CL2 charge= 0.002
O3 charge=-0.294
CL4 charge= 0.002
CL5 charge= 0.002
with a dipole moment of 2.20204 Debye

## Bond Lengths:

between P1 and CL2: distance=2.062 ang___ between P1 and O3: distance=1.487 ang___
between P1 and CL4: distance=2.062 ang___ between P1 and CL5: distance=2.062 ang___
between CL2 and O3: distance=3.007 ang___ between O3 and CL4: distance=3.004 ang___
between O3 and CL5: distance=3.007 ang___

## Bond Angles:

for O3-P1-CL2: angle=114.8 deg___ for CL4-P1-CL2: angle=103.7 deg___
for CL5-P1-CL2: angle=103.5 deg___

## Bond Orders (Mulliken):

between P1 and CL2: order=1.065___ between P1 and O3: order=1.735___
between P1 and CL4: order=1.066___ between P1 and CL5: order=1.065___
between CL2 and O3: order=-0.061___ between O3 and CL4: order=-0.061___
between O3 and CL5: order=-0.061___

## 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 P1-Cl2 with 1.9687 electrons
__has 36.47% P 1 character in a s0.87 p3 d0.13 hybrid
__has 63.53% Cl 2 character in a s0.42 p3 hybrid

2. A bonding orbital for P1-O3 with 1.9864 electrons
__has 27.34% P 1 character in a sp1.82 hybrid
__has 72.66% O 3 character in a sp2.06 hybrid

3. A bonding orbital for P1-Cl4 with 1.9688 electrons
__has 36.47% P 1 character in a s0.87 p3 d0.12 hybrid
__has 63.53% Cl 4 character in a s0.42 p3 hybrid

4. A bonding orbital for P1-Cl5 with 1.9687 electrons
__has 36.48% P 1 character in a s0.87 p3 d0.13 hybrid
__has 63.52% Cl 5 character in a s0.42 p3 hybrid

26. A lone pair orbital for Cl2 with 1.9918 electrons

27. A lone pair orbital for Cl2 with 1.9590 electrons

28. A lone pair orbital for Cl2 with 1.9575 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

29. A lone pair orbital for O3 with 1.9723 electrons

30. A lone pair orbital for O3 with 1.8096 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

31. A lone pair orbital for O3 with 1.8090 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

32. A lone pair orbital for Cl4 with 1.9918 electrons

33. A lone pair orbital for Cl4 with 1.9590 electrons

34. A lone pair orbital for Cl4 with 1.9574 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

35. A lone pair orbital for Cl5 with 1.9918 electrons

36. A lone pair orbital for Cl5 with 1.9591 electrons

37. A lone pair orbital for Cl5 with 1.9575 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

145. A antibonding orbital for P1-Cl2 with 0.1688 electrons
__has 63.53% P 1 character in a s0.87 p3 d0.13 hybrid
__has 36.47% Cl 2 character in a s0.42 p3 hybrid

147. A antibonding orbital for P1-Cl4 with 0.1686 electrons
__has 63.53% P 1 character in a s0.87 p3 d0.12 hybrid
__has 36.47% Cl 4 character in a s0.42 p3 hybrid

148. A antibonding orbital for P1-Cl5 with 0.1689 electrons
__has 63.52% P 1 character in a s0.87 p3 d0.13 hybrid
__has 36.48% Cl 5 character in a s0.42 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 O 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 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 bonding donor orbital, 1, for P1-Cl2 with the antibonding acceptor orbital, 147, for P1-Cl4 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 1, for P1-Cl2 with the antibonding acceptor orbital, 148, for P1-Cl5 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl4 with the antibonding acceptor orbital, 145, for P1-Cl2 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl4 with the antibonding acceptor orbital, 148, for P1-Cl5 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-Cl5 with the antibonding acceptor orbital, 145, for P1-Cl2 is 23.1 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-Cl5 with the antibonding acceptor orbital, 147, for P1-Cl4 is 22.9 kJ/mol.

The interaction of the second lone pair donor orbital, 27, for Cl2 with the antibonding acceptor orbital, 146, for P1-O3 is 34.7 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl2 with the antibonding acceptor orbital, 147, for P1-Cl4 is 28.0 kJ/mol.

The interaction of the third lone pair donor orbital, 28, for Cl2 with the antibonding acceptor orbital, 148, for P1-Cl5 is 25.1 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for O3 with the antibonding acceptor orbital, 145, for P1-Cl2 is 29.4 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for O3 with the antibonding acceptor orbital, 147, for P1-Cl4 is 158. kJ/mol.

The interaction of the second lone pair donor orbital, 30, for O3 with the antibonding acceptor orbital, 148, for P1-Cl5 is 51.1 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for O3 with the antibonding acceptor orbital, 145, for P1-Cl2 is 129. kJ/mol.

The interaction of the third lone pair donor orbital, 31, for O3 with the antibonding acceptor orbital, 148, for P1-Cl5 is 108. kJ/mol.

The interaction of the second lone pair donor orbital, 33, for Cl4 with the antibonding acceptor orbital, 146, for P1-O3 is 34.8 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 145, for P1-Cl2 is 26.0 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for Cl4 with the antibonding acceptor orbital, 148, for P1-Cl5 is 27.3 kJ/mol.

The interaction of the second lone pair donor orbital, 36, for Cl5 with the antibonding acceptor orbital, 146, for P1-O3 is 34.6 kJ/mol.

The interaction of the third lone pair donor orbital, 37, for Cl5 with the antibonding acceptor orbital, 145, for P1-Cl2 is 24.4 kJ/mol.

The interaction of the third lone pair donor orbital, 37, for Cl5 with the antibonding acceptor orbital, 147, for P1-Cl4 is 28.7 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.

41 ----- -0.404

40 ----- -1.538
39 ----- -1.549

38 ----- -4.086

37 -^-v- -8.314 36 -^-v- -8.317

35 -^-v- -8.661

34 -^-v- -9.296 33 -^-v- -9.298

32 -^-v- -9.619
31 -^-v- -9.703 30 -^-v- -9.707

29 -^-v- -11.39

28 -^-v- -12.66 27 -^-v- -12.66

26 -^-v- -15.68

25 -^-v- -21.82 24 -^-v- -21.83

23 -^-v- -22.97

22 -^-v- -25.99

21 -^-v- -127.8

20 -^-v- -128.0
19 -^-v- -128.0

18 -^-v- -175.5

17 -^-v- -191.6 16 -^-v- -191.6 15 -^-v- -191.6 14 -^-v- -191.6 13 -^-v- -191.6 12 -^-v- -191.6

11 -^-v- -192.0 10 -^-v- -192.0 9 -^-v- -192.0

8 -^-v- -250.0 7 -^-v- -250.0 6 -^-v- -250.0

5 -^-v- -507.2

4 -^-v- -2073.

3 -^-v- -2731. 2 -^-v- -2731. 1 -^-v- -2731.

## 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 = -1797.4543520479 Hartrees