## PH3NH2

 H3 H7 \ | N1 - P2 - H6 / | H4 H5
The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge=-0.853
P2 charge= 0.050
H3 charge= 0.339
H4 charge= 0.338
H5 charge= 0.103
H6 charge=-0.080
H7 charge= 0.102
with a dipole moment of 0.83292 Debye

## Bond Lengths:

between N1 and P2: distance=1.957 ang___ between N1 and H3: distance=1.032 ang___
between N1 and H4: distance=1.033 ang___ between P2 and H5: distance=1.426 ang___
between P2 and H6: distance=1.509 ang___ between P2 and H7: distance=1.426 ang___

## Bond Angles:

for H3-N1-P2: angle=107.5 deg___ for H4-N1-P2: angle=107.6 deg___
for H5-P2-N1: angle=92.46 deg___ for H6-P2-N1: angle=170.1 deg___
for H7-P2-N1: angle=92.55 deg___

## Bond Orders (Mulliken):

between N1 and P2: order=0.569___ between N1 and H3: order=0.927___
between N1 and H4: order=0.927___ between P2 and H5: order=0.963___
between P2 and H6: order=0.875___ between P2 and H7: order=0.962___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for N1-P2 with 0.9655 electrons
__has 89.65% N 1 character in a sp1.97 hybrid
__has 10.35% P 2 character in a s0.63 p3 d1.02 hybrid

2. A bonding orbital for N1-H3 with 0.9979 electrons
__has 68.58% N 1 character in a s0.98 p3 hybrid
__has 31.42% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9979 electrons
__has 68.58% N 1 character in a s0.98 p3 hybrid
__has 31.42% H 4 character in a s orbital

4. A bonding orbital for P2-H5 with 0.9634 electrons
__has 48.56% P 2 character in a s0.86 p3 d0.25 hybrid
__has 51.44% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 0.9125 electrons
__has 29.16% P 2 character in a s0.63 p3 d0.93 hybrid
__has 70.84% H 6 character in a s orbital

6. A bonding orbital for P2-H7 with 0.9638 electrons
__has 48.60% P 2 character in a s0.85 p3 d0.24 hybrid
__has 51.40% H 7 character in a s orbital

13. A lone pair orbital for N1 with 0.9973 electrons
__made from a s0.62 p3 hybrid

14. A lone pair orbital for P2 with 0.9955 electrons
__made from a sp1.05 hybrid

80. A antibonding orbital for N1-P2 with 0.1127 electrons
__has 10.35% N 1 character in a sp1.97 hybrid
__has 89.65% P 2 character in a s0.63 p3 d1.02 hybrid

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

#### Up Electrons

1. A bonding orbital for N1-P2 with 0.9923 electrons
__has 45.15% N 1 character in a s0.24 p3 hybrid
__has 54.85% P 2 character in a sp1.96 hybrid

2. A bonding orbital for N1-H3 with 0.9975 electrons
__has 65.83% N 1 character in a s0.95 p3 hybrid
__has 34.17% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9975 electrons
__has 65.83% N 1 character in a s0.95 p3 hybrid
__has 34.17% H 4 character in a s orbital

4. A bonding orbital for P2-H5 with 0.9937 electrons
__has 46.50% P 2 character in a s0.70 p3 hybrid
__has 53.50% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 0.9888 electrons
__has 57.00% P 2 character in a sp2.47 hybrid
__has 43.00% H 6 character in a s orbital

6. A bonding orbital for P2-H7 with 0.9937 electrons
__has 46.53% P 2 character in a s0.71 p3 hybrid
__has 53.47% H 7 character in a s orbital

13. A lone pair orbital for N1 with 0.9663 electrons
__made from a sp1.25 hybrid

-With core pairs on: N 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 lone pair donor orbital, 13, for N1 with the antibonding acceptor orbital, 84, for P2-H6 is 37.2 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. Only the spin up electron orbital energies are given.

18 ----- 3.016

17 ----- 1.602

16 ----- 0.772

15 ----- -0.073

14 -^--- -4.053

13 -^-v- -6.817

12 -^-v- -8.671

11 -^-v- -9.590

10 -^-v- -10.32

9 -^-v- -11.63

8 -^-v- -16.07

7 -^-v- -20.79

6 -^-v- -123.6
5 -^-v- -123.7
4 -^-v- -123.7

3 -^-v- -171.2

2 -^-v- -377.1

1 -^-v- -2068.

## 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 = -399.0954754654 Hartrees