ClO=P

P3
\\
CL2 - O1
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

O1 charge=-0.176
CL2 charge=-0.332
P3 charge= 0.508
with a dipole moment of 6.55417 Debye

Bond Lengths:

between O1 and CL2: distance=2.402 ang___ between O1 and P3: distance=1.504 ang___
between CL2 and P3: distance=3.464 ang___

Bond Angles:

for P3-O1-CL2: angle=123.3 deg___

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Bond Orders (Mulliken):

between O1 and CL2: order=0.209___ between O1 and P3: order=1.908___
between CL2 and P3: order=0.460___

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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 O1-P3 with 1.9998 electrons
__has 85.37% O 1 character in a p-pi orbital ( 99.84% p 0.16% d)
__has 14.63% P 3 character in a p-pi orbital ( 94.67% p 5.33% d)

2. A bonding orbital for O1-P3 with 1.9585 electrons
__has 78.60% O 1 character in a s0.88 p3 hybrid
__has 21.40% P 3 character in a s0.64 p3 d0.21 hybrid

3. A bonding orbital for O1-P3 with 1.8390 electrons
__has 82.77% O 1 character in a s0.31 p3 hybrid
__has 17.23% P 3 character in a s0.05 p3 d0.90 hybrid

4. A bonding orbital for Cl2-P3 with 1.7725 electrons
__has 84.03% Cl 2 character in a p3 hybrid
__has 15.97% P 3 character in a p3 d0.77 hybrid

16. A lone pair orbital for O1 with 1.9955 electrons
__made from a sp0.47 hybrid

17. A lone pair orbital for Cl2 with 1.9993 electrons
__made from a p3 hybrid

18. A lone pair orbital for Cl2 with 1.9988 electrons
__made from a s orbital

19. A lone pair orbital for Cl2 with 1.9964 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for P3 with 1.9988 electrons
__made from a sp0.18 hybrid

85. A antibonding orbital for O1-P3 with 0.1768 electrons
__has 17.23% O 1 character in a s0.31 p3 hybrid
__has 82.77% P 3 character in a s0.05 p3 d0.90 hybrid

86. A antibonding orbital for Cl2-P3 with 0.2004 electrons
__has 15.97% Cl 2 character in a p3 hybrid
__has 84.03% P 3 character in a p3 d0.77 hybrid

-With core pairs on: O 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 P 3 P 3 P 3 P 3 P 3 -

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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 bonding donor orbital, 2, for O1-P3 with the antibonding acceptor orbital, 86, for Cl2-P3 is 45.6 kJ/mol.

The interaction of the third bonding donor orbital, 3, for O1-P3 with the third antibonding acceptor orbital, 85, for O1-P3 is 38.8 kJ/mol.

The interaction of the third bonding donor orbital, 3, for O1-P3 with the antibonding acceptor orbital, 86, for Cl2-P3 is 276. kJ/mol.

The interaction of bonding donor orbital, 4, for Cl2-P3 with the second antibonding acceptor orbital, 84, for O1-P3 is 104. kJ/mol.

The interaction of bonding donor orbital, 4, for Cl2-P3 with the third antibonding acceptor orbital, 85, for O1-P3 is 325. kJ/mol.

The interaction of bonding donor orbital, 4, for Cl2-P3 with the antibonding acceptor orbital, 86, for Cl2-P3 is 183. kJ/mol.

The interaction of antibonding donor orbital, 86, for Cl2-P3 with the third antibonding acceptor orbital, 85, for O1-P3 is 214. kJ/mol.

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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.

24 ----- 3.873


23 ----- -1.186


22 ----- -5.309

21 ----- -5.724

20 -^-v- -6.178

19 -^-v- -6.302
18 -^-v- -6.342


17 -^-v- -11.02

16 -^-v- -11.29
15 -^-v- -11.34


14 -^-v- -15.10


13 -^-v- -18.05


12 -^-v- -27.08


11 -^-v- -126.3

10 -^-v- -126.5

9 -^-v- -126.6


8 -^-v- -174.1


7 -^-v- -188.5
6 -^-v- -188.6

5 -^-v- -188.8


4 -^-v- -246.9


3 -^-v- -509.8


2 -^-v- -2071.


1 -^-v- -2728.

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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 = -876.8122314148 Hartrees

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