Cl3=P

CL3
\
| 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= 0.306
P2 charge= 0.273
CL3 charge=-0.290
CL4 charge=-0.289
with a dipole moment of 5.97703 Debye

Bond Lengths:

between CL1 and P2: distance=1.951 ang___ between CL1 and CL3: distance=2.633 ang___
between CL1 and CL4: distance=2.633 ang___ between P2 and CL3: distance=3.937 ang___
between P2 and CL4: distance=3.960 ang___ between CL3 and CL4: distance=4.641 ang___

Bond Angles:

for CL3-CL1-P2: angle=117.6 deg___ for CL4-CL1-P2: angle=118.7 deg___

Top of page.

Bond Orders (Mulliken):

between CL1 and P2: order=1.321___ between CL1 and CL3: order=0.275___
between CL1 and CL4: order=0.275___ between P2 and CL3: order=0.207___
between P2 and CL4: order=0.207___ between CL3 and CL4: order=0.297___

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-P2 with 1.9889 electrons
__has 91.06% Cl 1 character in a s0.05 p3 hybrid
__has 8.94% P 2 character in a p3 d0.15 hybrid

2. A bonding orbital for Cl1-P2 with 1.9753 electrons
__has 75.61% Cl 1 character in a s0.46 p3 hybrid
__has 24.39% P 2 character in a s0.27 p3 d0.09 hybrid

3. A bonding orbital for Cl1-P2 with 1.9978 electrons
__has 45.60% Cl 1 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 54.40% P 2 character in a p-pi orbital ( 99.33% p 0.67% d)

4. A antibonding orbital for Cl1-P2 with 1.0720 electrons
__has 54.40% Cl 1 character in a p-pi orbital ( 99.03% p 0.97% d)
__has 45.60% P 2 character in a p-pi orbital ( 99.33% p 0.67% d)

5. A bonding orbital for Cl3-Cl4 with 1.9798 electrons
__has 49.91% Cl 3 character in a p3 hybrid
__has 50.09% Cl 4 character in a p3 hybrid

26. A lone pair orbital for Cl1 with 1.9985 electrons
__made from a sp0.17 hybrid

27. A lone pair orbital for P2 with 1.9995 electrons
__made from a sp0.09 hybrid

28. A lone pair orbital for Cl3 with 1.9997 electrons
__made from a sp0.10 hybrid

29. A lone pair orbital for Cl3 with 1.9970 electrons
__made from a p3 hybrid

30. A lone pair orbital for Cl3 with 1.9959 electrons
__made from a s0.29 p3 hybrid

31. A lone pair orbital for Cl4 with 1.9997 electrons
__made from a sp0.11 hybrid

32. A lone pair orbital for Cl4 with 1.9969 electrons
__made from a p3 hybrid

33. A lone pair orbital for Cl4 with 1.9957 electrons
__made from a s0.30 p3 hybrid

124. A antibonding orbital for Cl3-Cl4 with 0.9020 electrons
__has 50.09% Cl 3 character in a p3 hybrid
__has 49.91% Cl 4 character in a p3 hybrid

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 P 2 P 2 P 2 P 2 P 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 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 bonding donor orbital, 1, for Cl1-P2 with the second antibonding acceptor orbital, 123, for Cl1-P2 is 23.7 kJ/mol.

The interaction of the second bonding donor orbital, 2, for Cl1-P2 with the antibonding acceptor orbital, 122, for Cl1-P2 is 59.1 kJ/mol.

The interaction of the third bonding donor orbital, 3, for Cl1-P2 with the third antibonding acceptor orbital, 4, for Cl1-P2 is 60.9 kJ/mol.

The interaction of the third bonding donor orbital, 3, for Cl1-P2 with the antibonding acceptor orbital, 124, for Cl3-Cl4 is 58.0 kJ/mol.

The interaction of the third antibonding donor orbital, 4, for Cl1-P2 with the antibonding acceptor orbital, 124, for Cl3-Cl4 is 1121 kJ/mol.

The interaction of bonding donor orbital, 5, for Cl3-Cl4 with the antibonding acceptor orbital, 122, for Cl1-P2 is 4.30 kJ/mol.

The interaction of bonding donor orbital, 5, for Cl3-Cl4 with the second antibonding acceptor orbital, 123, for Cl1-P2 is 18.2 kJ/mol.

The interaction of lone pair donor orbital, 28, for Cl3 with the third antibonding acceptor orbital, 4, for Cl1-P2 is 6.94 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the third antibonding acceptor orbital, 4, for Cl1-P2 is 2.38 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for Cl3 with the second antibonding acceptor orbital, 123, for Cl1-P2 is 3.55 kJ/mol.

The interaction of lone pair donor orbital, 31, for Cl4 with the third antibonding acceptor orbital, 4, for Cl1-P2 is 6.94 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the third antibonding acceptor orbital, 4, for Cl1-P2 is 2.59 kJ/mol.

The interaction of the third lone pair donor orbital, 33, for Cl4 with the second antibonding acceptor orbital, 123, for Cl1-P2 is 3.76 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.

37 ----- 2.245


36 ----- -3.023


35 ----- -6.064

34 ----- -6.934

33 -^-v- -7.135
32 -^-v- -7.228

31 -^-v- -7.405
30 -^-v- -7.432
29 -^-v- -7.465

28 -^-v- -7.647


27 -^-v- -11.91
26 -^-v- -11.95

25 -^-v- -12.23


24 -^-v- -16.67


23 -^-v- -19.16
22 -^-v- -19.20


21 -^-v- -24.77


20 -^-v- -126.6

19 -^-v- -126.8
18 -^-v- -126.9


17 -^-v- -174.3


16 -^-v- -189.6 15 -^-v- -189.6

14 -^-v- -189.8 13 -^-v- -189.8
12 -^-v- -189.8 11 -^-v- -189.8


10 -^-v- -194.5
9 -^-v- -194.5
8 -^-v- -194.6


7 -^-v- -248.0 6 -^-v- -248.0


5 -^-v- -252.8


4 -^-v- -2072.


3 -^-v- -2729. 2 -^-v- -2729.


1 -^-v- -2734.

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 = -1721.9757808760 Hartrees

Top of page.

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