P4 planar

P3
\
| P1P2
/
P4
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= 0.031
P2 charge=-0.156
P3 charge= 0.062
P4 charge= 0.061
with a dipole moment of 2.37138 Debye

Bond Lengths:

between P1 and P2: distance=1.965 ang___ between P1 and P3: distance=2.201 ang___
between P1 and P4: distance=2.201 ang___ between P3 and P4: distance=2.135 ang___

Bond Angles:

for P3-P1-P2: angle=150.6 deg___ for P4-P1-P2: angle=150.6 deg___

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Bond Orders (Mulliken):

between P1 and P2: order=0.167___ between P1 and P3: order=0.510___
between P1 and P4: order=0.510___ between P3 and P4: order=0.272___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for P1-P3 with 1.9926 electrons
__has 5.65% P 1 character in a s0.32 p3 d0.58 hybrid
__has 94.35% P 3 character in a s0.16 p3 hybrid

2. A bonding orbital for P1-P3 with 1.9389 electrons
__has 97.22% P 1 character in a p3 d0.31 hybrid
__has 2.78% P 3 character in a p3 d44.5 hybrid

3. A bonding orbital for P1-P4 with 1.9938 electrons
__has 5.67% P 1 character in a s0.32 p3 d0.58 hybrid
__has 94.33% P 4 character in a s0.16 p3 hybrid

24. A lone pair orbital for P1 with 1.9583 electrons
__made from a sp0.19 hybrid

29. A lone pair orbital for P3 with 1.9985 electrons
__made from a sp0.09 hybrid

30. A lone pair orbital for P3 with 1.9961 electrons
__made from a p3 hybrid

31. A lone pair orbital for P3 with 1.9863 electrons
__made from a s0.09 p3 hybrid

32. A lone pair orbital for P4 with 1.9985 electrons
__made from a sp0.09 hybrid

33. A lone pair orbital for P4 with 1.9962 electrons
__made from a p3 hybrid

34. A lone pair orbital for P4 with 1.9862 electrons
__made from a s0.09 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 P 2 P 2 P 2 P 2 P 2 P 3 P 3 P 3 P 3 P 3 P 4 P 4 P 4 P 4 P 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-P3 with the antibonding acceptor orbital, 122, for P1-P3 is 2434 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-P3 with the antibonding acceptor orbital, 122, for P1-P3 is 110. kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-P3 with the antibonding acceptor orbital, 124, for P1-P4 is 92.1 kJ/mol.

The interaction of bonding donor orbital, 3, for P1-P4 with the antibonding acceptor orbital, 124, for P1-P4 is 2447 kJ/mol.

The interaction of lone pair donor orbital, 24, for P1 with the antibonding acceptor orbital, 122, for P1-P3 is 6512 kJ/mol.

The interaction of lone pair donor orbital, 24, for P1 with the antibonding acceptor orbital, 124, for P1-P4 is 6533 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for P3 with the second antibonding acceptor orbital, 123, for P1-P3 is 263. kJ/mol.

The interaction of bonding donor orbital, 1, for P1-P3 with the lone pair acceptor orbital, 25, for P2 is 18.9 kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-P3 with the second lone pair acceptor orbital, 26, for P2 is 152. kJ/mol.

The interaction of bonding donor orbital, 3, for P1-P4 with the lone pair acceptor orbital, 25, for P2 is 19.0 kJ/mol.

The interaction of lone pair donor orbital, 24, for P1 with the lone pair acceptor orbital, 25, for P2 is 622. kJ/mol.

The interaction of lone pair donor orbital, 24, for P1 with the third lone pair acceptor orbital, 27, for P2 is 92.0 kJ/mol.

The interaction of lone pair donor orbital, 29, for P3 with the lone pair acceptor orbital, 25, for P2 is 4.68 kJ/mol.

The interaction of the second lone pair donor orbital, 30, for P3 with the second lone pair acceptor orbital, 26, for P2 is 2.30 kJ/mol.

The interaction of the third lone pair donor orbital, 31, for P3 with the third lone pair acceptor orbital, 27, for P2 is 2.59 kJ/mol.

The interaction of lone pair donor orbital, 32, for P4 with the lone pair acceptor orbital, 25, for P2 is 4.68 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for P4 with the second lone pair acceptor orbital, 26, for P2 is 2.38 kJ/mol.

The interaction of the third lone pair donor orbital, 34, for P4 with the third lone pair acceptor orbital, 27, for P2 is 2.59 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.

34 ----- -1.677


33 ----- -3.092

32 ----- -3.423


31 ----- -4.882
30 -^-v- -4.970


29 -^-v- -6.392


28 -^-v- -7.827

27 -^-v- -7.972

26 -^-v- -8.709

25 -^-v- -8.853


24 -^-v- -12.08


23 -^-v- -13.36


22 -^-v- -16.25


21 -^-v- -19.41


20 -^-v- -122.9

19 -^-v- -123.2
18 -^-v- -123.2


17 -^-v- -124.4
16 -^-v- -124.5 15 -^-v- -124.5 14 -^-v- -124.5 13 -^-v- -124.5
12 -^-v- -124.5
11 -^-v- -124.6

10 -^-v- -124.7 9 -^-v- -124.7


8 -^-v- -170.6


7 -^-v- -172.1
6 -^-v- -172.1 5 -^-v- -172.1


4 -^-v- -2068.


3 -^-v- -2069.
2 -^-v- -2069. 1 -^-v- -2069.

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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 = -1365.4933508947 Hartrees

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