|
Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
Top of page.
1. A bonding orbital for O1-P2 with 2.0000 electrons
2. A bonding orbital for O1-P2 with 2.0000 electrons
3. A bonding orbital for O1-P2 with 2.0000 electrons
10. A lone pair orbital for O1 with 1.9959 electrons
11. A lone pair orbital for P2 with 1.9992 electrons
-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 2 -
Top of page.
15 ----- -1.423
Top of page.
Total electronic energy = -416.2911058449 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
O1 charge=-0.125
P2 charge= 1.125
with a dipole moment of 3.28337 Debye
Bond Lengths:
between O1 and P2: distance=1.457 ang___
Bond Orders (Mulliken):
between O1 and P2: order=2.226___
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
__has 79.35% O 1 character in a sp2.12 hybrid
__has 20.65% P 2 character in a s0.66 p3 d0.05 hybrid
__has 81.60% O 1 character in a p-pi orbital ( 99.78% p 0.22% d)
__has 18.40% P 2 character in a p-pi orbital ( 94.90% p 5.10% d)
__has 81.60% O 1 character in a p-pi orbital ( 99.78% p 0.22% d)
__has 18.40% P 2 character in a p-pi orbital ( 94.90% p 5.10% d)
__made from a sp0.46 hybrid
__made from a sp0.17 hybrid
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.
14 ----- -7.567
13 ----- -12.56 12 ----- -12.56
11 -^-v- -18.04
10 -^-v- -18.49 9 -^-v- -18.49
8 -^-v- -22.24
7 -^-v- -34.64
6 -^-v- -134.7
5 -^-v- -135.0 4 -^-v- -135.0
3 -^-v- -182.4
2 -^-v- -516.9
1 -^-v- -2080.
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.