HOP=O

H4
/
O3
\
P1 = O2
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= 0.473
O2 charge=-0.405
O3 charge=-0.527
H4 charge= 0.458
with a dipole moment of 1.55698 Debye

Bond Lengths:

between P1 and O2: distance=1.507 ang___ between P1 and O3: distance=1.656 ang___
between O3 and H4: distance=0.985 ang___

Bond Angles:

for O3-P1-O2: angle=110.0 deg___ for H4-O3-P1: angle=114.2 deg___

Top of page.

Bond Orders (Mulliken):

between P1 and O2: order=1.764___ between P1 and O3: order=0.750___
between O3 and H4: order=0.825___

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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for P1-O2 with 1.9995 electrons
__has 18.45% P 1 character in a p-pi orbital ( 95.47% p 4.53% d)
__has 81.55% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

2. A bonding orbital for P1-O2 with 1.9253 electrons
__has 9.04% P 1 character in a s0.97 p3 d2.51 hybrid
__has 90.96% O 2 character in a s0.28 p3 hybrid

3. A bonding orbital for P1-O2 with 1.9475 electrons
__has 14.45% P 1 character in a s0.74 p3 d0.80 hybrid
__has 85.55% O 2 character in a s0.96 p3 hybrid

4. A bonding orbital for P1-O3 with 1.9391 electrons
__has 15.63% P 1 character in a s0.75 p3 d1.01 hybrid
__has 84.37% O 3 character in a sp2.43 hybrid

5. A bonding orbital for O3-H4 with 1.9947 electrons
__has 75.97% O 3 character in a sp2.98 hybrid
__has 24.03% H 4 character in a s orbital

13. A lone pair orbital for P1 with 1.9913 electrons
__made from a sp0.37 hybrid

14. A lone pair orbital for O2 with 1.9922 electrons
__made from a sp0.48 hybrid

15. A lone pair orbital for O3 with 1.9836 electrons
__made from a sp1.17 hybrid

16. A lone pair orbital for O3 with 1.9046 electrons
__made from a p-pi orbital ( 99.94% p)

82. A antibonding orbital for P1-O2 with 0.1067 electrons
__has 90.96% P 1 character in a s0.97 p3 d2.51 hybrid
__has 9.04% O 2 character in a s0.28 p3 hybrid

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

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 the second bonding donor orbital, 2, for P1-O2 with the third antibonding acceptor orbital, 83, for P1-O2 is 144. kJ/mol.

The interaction of the second bonding donor orbital, 2, for P1-O2 with the antibonding acceptor orbital, 84, for P1-O3 is 119. kJ/mol.

The interaction of the third bonding donor orbital, 3, for P1-O2 with the second antibonding acceptor orbital, 82, for P1-O2 is 230. kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O3 with the second antibonding acceptor orbital, 82, for P1-O2 is 252. kJ/mol.

The interaction of bonding donor orbital, 4, for P1-O3 with the third antibonding acceptor orbital, 83, for P1-O2 is 26.8 kJ/mol.

The interaction of bonding donor orbital, 5, for O3-H4 with the second antibonding acceptor orbital, 82, for P1-O2 is 24.9 kJ/mol.

The interaction of lone pair donor orbital, 15, for O3 with the third antibonding acceptor orbital, 83, for P1-O2 is 26.8 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 81, for P1-O2 is 119. kJ/mol.

The interaction of the second antibonding donor orbital, 82, for P1-O2 with the antibonding acceptor orbital, 85, for O3-H4 is 24.6 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.

20 ----- 1.424

19 ----- 0.486


18 ----- -0.407


17 ----- -3.566


16 -^-v- -7.264


15 -^-v- -8.578
14 -^-v- -8.672


13 -^-v- -10.35

12 -^-v- -10.58


11 -^-v- -11.90


10 -^-v- -15.69


9 -^-v- -24.60


8 -^-v- -26.57


7 -^-v- -125.1

6 -^-v- -125.4
5 -^-v- -125.4


4 -^-v- -172.9


3 -^-v- -506.7


2 -^-v- -508.0


1 -^-v- -2070.

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 = -492.5423220622 Hartrees

Top of page.

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