PO2Cl, Phosphenic chloride

CL3
\
P1 = O2
//
O4
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= 0.947
O2 charge=-0.436
CL3 charge=-0.073
O4 charge=-0.436
with a dipole moment of 1.74055 Debye

Bond Lengths:

between P1 and O2: distance=1.489 ang___ between P1 and CL3: distance=2.046 ang___
between P1 and O4: distance=1.489 ang___ between O2 and CL3: distance=2.954 ang___
between O2 and O4: distance=2.751 ang___ between CL3 and O4: distance=2.956 ang___

Bond Angles:

for CL3-P1-O2: angle=112.4 deg___ for O4-P1-O2: angle=134.9 deg___

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Bond Orders (Mulliken):

between P1 and O2: order=1.885___ between P1 and CL3: order=1.183___
between P1 and O4: order=1.885___ between O2 and CL3: order=-0.074___
between O2 and O4: order=-0.191___ between CL3 and O4: order=-0.074___

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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 P1-O2 with 1.9851 electrons
__has 28.05% P 1 character in a sp1.62 hybrid
__has 71.95% O 2 character in a sp2.67 hybrid

2. A bonding orbital for P1-O2 with 1.9988 electrons
__has 16.47% P 1 character in a p-pi orbital ( 94.38% p 5.62% d)
__has 83.53% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

3. A bonding orbital for P1-Cl3 with 1.9700 electrons
__has 34.26% P 1 character in a sp2.83 d0.13 hybrid
__has 65.74% Cl 3 character in a s0.36 p3 hybrid

4. A bonding orbital for P1-O4 with 1.9851 electrons
__has 28.05% P 1 character in a sp1.62 hybrid
__has 71.95% O 4 character in a sp2.67 hybrid

17. A lone pair orbital for O2 with 1.9741 electrons
__made from a sp0.37 hybrid

18. A lone pair orbital for O2 with 1.8643 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

19. A lone pair orbital for Cl3 with 1.9931 electrons
__made from a sp0.11 hybrid

20. A lone pair orbital for Cl3 with 1.9719 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

21. A lone pair orbital for Cl3 with 1.9372 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

22. A lone pair orbital for O4 with 1.9741 electrons
__made from a sp0.37 hybrid

23. A lone pair orbital for O4 with 1.8642 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

24. A lone pair orbital for O4 with 1.7143 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

108. A antibonding orbital for P1-O2 with 0.2701 electrons
__has 83.53% P 1 character in a p-pi orbital ( 94.38% p 5.62% d)
__has 16.47% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

109. A antibonding orbital for P1-Cl3 with 0.1416 electrons
__has 65.74% P 1 character in a sp2.83 d0.13 hybrid
__has 34.26% Cl 3 character in a s0.36 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 O 4 -

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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 bonding donor orbital, 1, for P1-O2 with the antibonding acceptor orbital, 109, for P1-Cl3 is 20.1 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl3 with the antibonding acceptor orbital, 107, for P1-O2 is 30.1 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-Cl3 with the antibonding acceptor orbital, 110, for P1-O4 is 30.0 kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O4 with the antibonding acceptor orbital, 109, for P1-Cl3 is 20.0 kJ/mol.

The interaction of lone pair donor orbital, 17, for O2 with the antibonding acceptor orbital, 110, for P1-O4 is 24.4 kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O2 with the antibonding acceptor orbital, 109, for P1-Cl3 is 111. kJ/mol.

The interaction of the second lone pair donor orbital, 18, for O2 with the antibonding acceptor orbital, 110, for P1-O4 is 72.7 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for Cl3 with the antibonding acceptor orbital, 107, for P1-O2 is 24.6 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for Cl3 with the antibonding acceptor orbital, 110, for P1-O4 is 24.7 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for Cl3 with the second antibonding acceptor orbital, 108, for P1-O2 is 70.3 kJ/mol.

The interaction of lone pair donor orbital, 22, for O4 with the antibonding acceptor orbital, 107, for P1-O2 is 24.4 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O4 with the antibonding acceptor orbital, 107, for P1-O2 is 72.6 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O4 with the antibonding acceptor orbital, 109, for P1-Cl3 is 111. kJ/mol.

The interaction of the third lone pair donor orbital, 24, for O4 with the second antibonding acceptor orbital, 108, for P1-O2 is 341. 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.

28 ----- 1.904

27 ----- 0.243


26 ----- -3.560

25 ----- -4.173


24 -^-v- -8.410

23 -^-v- -9.224

22 -^-v- -9.426
21 -^-v- -9.498

20 -^-v- -9.844


19 -^-v- -11.47

18 -^-v- -11.62

17 -^-v- -12.22


16 -^-v- -14.81


15 -^-v- -22.47


14 -^-v- -25.52


13 -^-v- -26.92


12 -^-v- -127.2

11 -^-v- -127.4

10 -^-v- -127.5


9 -^-v- -174.9


8 -^-v- -192.0
7 -^-v- -192.0

6 -^-v- -192.4


5 -^-v- -250.4


4 -^-v- -508.0 3 -^-v- -508.0


2 -^-v- -2072.


1 -^-v- -2731.

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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 = -952.1835048269 Hartrees

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