|
Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
Top of page.
1. A bonding orbital for P1-Cl2 with 2.0000 electrons
2. A bonding orbital for P1-Cl2 with 2.0000 electrons
3. A bonding orbital for P1-Cl2 with 2.0000 electrons
14. A lone pair orbital for P1 with 1.9997 electrons
15. A lone pair orbital for Cl2 with 1.9986 electrons
-With core pairs on: P 1 P 1 P 1 P 1 P 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 -
Top of page.
19 ----- -9.828
Top of page.
Total electronic energy = -800.6280303133 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
P1 charge= 1.301
CL2 charge= 0.698
with a dipole moment of 3.30098 Debye
Bond Lengths:
between P1 and CL2: distance=1.873 ang___
Bond Orders (Mulliken):
between P1 and CL2: order=1.990___
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 29.60% P 1 character in a s0.33 p3 d0.10 hybrid
__has 70.40% Cl 2 character in a s0.49 p3 hybrid
__has 14.63% P 1 character in a p-pi orbital ( 94.40% p 5.60% d)
__has 85.37% Cl 2 character in a p-pi orbital ( 99.33% p 0.67% d)
__has 14.63% P 1 character in a p-pi orbital ( 94.40% p 5.60% d)
__has 85.37% Cl 2 character in a p-pi orbital ( 99.33% p 0.67% d)
__made from a sp0.09 hybrid
__made from a sp0.16 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.
18 ----- -15.82
17 ----- -20.70 16 ----- -20.70
15 -^-v- -25.34 14 -^-v- -25.34
13 -^-v- -25.64
12 -^-v- -30.80
11 -^-v- -38.85
10 -^-v- -143.2
9 -^-v- -143.5 8 -^-v- -143.5
7 -^-v- -190.9
6 -^-v- -208.3 5 -^-v- -208.3
4 -^-v- -208.4
3 -^-v- -266.6
2 -^-v- -2089.
1 -^-v- -2748.
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.