BH3PH3

 H3 H8 H7 | | / H5 - B1 - P2 | \ H4 H6
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

B1 charge=-0.194
P2 charge= 0.293
H3 charge=-0.063
H4 charge=-0.063
H5 charge=-0.064
H6 charge= 0.030
H7 charge= 0.030
H8 charge= 0.030
with a dipole moment of 4.17370 Debye

Bond Lengths:

between B1 and P2: distance=1.943 ang___ between B1 and H3: distance=1.219 ang___
between B1 and H4: distance=1.219 ang___ between B1 and H5: distance=1.219 ang___
between P2 and H6: distance=1.430 ang___ between P2 and H7: distance=1.430 ang___
between P2 and H8: distance=1.430 ang___

Bond Angles:

for H3-B1-P2: angle=103.7 deg___ for H4-B1-P2: angle=103.8 deg___
for H5-B1-P2: angle=103.6 deg___ for H6-P2-B1: angle=118.4 deg___
for H7-P2-B1: angle=118.4 deg___ for H8-P2-B1: angle=118.2 deg___

Bond Orders (Mulliken):

between B1 and P2: order=0.684___ between B1 and H3: order=0.972___
between B1 and H4: order=0.973___ between B1 and H5: order=0.972___
between P2 and H6: order=0.938___ between P2 and H7: order=0.938___
between P2 and H8: order=0.938___

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 B1-P2 with 1.9904 electrons
__has 34.05% B 1 character in a s0.65 p3 hybrid
__has 65.95% P 2 character in a sp1.49 hybrid

2. A bonding orbital for B1-H3 with 1.9772 electrons
__has 48.22% B 1 character in a sp2.65 hybrid
__has 51.78% H 3 character in a s orbital

3. A bonding orbital for B1-H4 with 1.9774 electrons
__has 48.22% B 1 character in a sp2.65 hybrid
__has 51.78% H 4 character in a s orbital

4. A bonding orbital for B1-H5 with 1.9772 electrons
__has 48.22% B 1 character in a sp2.65 hybrid
__has 51.78% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 1.9906 electrons
__has 49.83% P 2 character in a s0.76 p3 hybrid
__has 50.17% H 6 character in a s orbital

6. A bonding orbital for P2-H7 with 1.9906 electrons
__has 49.83% P 2 character in a s0.76 p3 hybrid
__has 50.17% H 7 character in a s orbital

7. A bonding orbital for P2-H8 with 1.9906 electrons
__has 49.83% P 2 character in a s0.76 p3 hybrid
__has 50.17% H 8 character in a s orbital

-With core pairs on: B 1 P 2 P 2 P 2 P 2 P 2 -

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, 2, for B1-H3 with the antibonding acceptor orbital, 89, for P2-H6 is 22.9 kJ/mol.

The interaction of bonding donor orbital, 3, for B1-H4 with the antibonding acceptor orbital, 91, for P2-H8 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 4, for B1-H5 with the antibonding acceptor orbital, 90, for P2-H7 is 22.9 kJ/mol.

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.

17 ----- 0.738

16 ----- -0.222

15 ----- -0.361 14 ----- -0.367

13 -^-v- -7.192 12 -^-v- -7.194

11 -^-v- -7.818

10 -^-v- -10.79 9 -^-v- -10.79

8 -^-v- -12.21

7 -^-v- -17.47

6 -^-v- -124.3

5 -^-v- -124.5 4 -^-v- -124.5

3 -^-v- -172.0

2 -^-v- -173.3

1 -^-v- -2069.

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 = -369.8238371462 Hartrees