CH3PH2->O, Methylphosphine oxide

O3H8H7
\ | /
H5 - P1 - C2
/ \
H4H6
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= 0.747
C2 charge=-0.495
O3 charge=-0.623
H4 charge=-0.042
H5 charge=-0.042
H6 charge= 0.124
H7 charge= 0.166
H8 charge= 0.166
with a dipole moment of 4.38865 Debye

Bond Lengths:

between P1 and C2: distance=1.840 ang___ between P1 and O3: distance=1.517 ang___
between P1 and H4: distance=1.444 ang___ between P1 and H5: distance=1.445 ang___
between C2 and O3: distance=2.874 ang___ between C2 and H6: distance=1.105 ang___
between C2 and H7: distance=1.102 ang___ between C2 and H8: distance=1.102 ang___

Bond Angles:

for O3-P1-C2: angle=117.4 deg___ for H4-P1-C2: angle=102.1 deg___
for H5-P1-C2: angle=102.1 deg___ for H6-C2-P1: angle=109.7 deg___
for H7-C2-P1: angle=109.3 deg___ for H8-C2-P1: angle=109.4 deg___

Top of page.

Bond Orders (Mulliken):

between P1 and C2: order=0.931___ between P1 and O3: order=1.564___
between P1 and H4: order=0.903___ between P1 and H5: order=0.903___
between C2 and O3: order=-0.060___ between C2 and H6: order=0.924___
between C2 and H7: order=0.946___ between C2 and H8: order=0.946___

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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for P1-C2 with 1.9840 electrons
__has 38.19% P 1 character in a sp2.81 d0.05 hybrid
__has 61.81% C 2 character in a sp2.99 hybrid

2. A bonding orbital for P1-O3 with 1.9930 electrons
__has 28.73% P 1 character in a sp2.14 hybrid
__has 71.27% O 3 character in a sp2.16 hybrid

3. A bonding orbital for P1-H4 with 1.9769 electrons
__has 45.91% P 1 character in a s0.84 p3 d0.06 hybrid
__has 54.09% H 4 character in a s orbital

4. A bonding orbital for P1-H5 with 1.9769 electrons
__has 45.92% P 1 character in a s0.84 p3 d0.06 hybrid
__has 54.08% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9901 electrons
__has 60.80% C 2 character in a s0.99 p3 hybrid
__has 39.20% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9923 electrons
__has 61.51% C 2 character in a sp2.98 hybrid
__has 38.49% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9924 electrons
__has 61.51% C 2 character in a sp2.98 hybrid
__has 38.49% H 8 character in a s orbital

15. A lone pair orbital for O3 with 1.9859 electrons
__made from a sp0.45 hybrid

16. A lone pair orbital for O3 with 1.8568 electrons
__made from a p-pi orbital ( 99.89% p 0.10% d)

17. A lone pair orbital for O3 with 1.8553 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

-With core pairs on: P 1 P 1 P 1 P 1 P 1 C 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 lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 103, for P1-C2 is 120. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 105, for P1-H4 is 31.4 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 106, for P1-H5 is 34.6 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 105, for P1-H4 is 98.8 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 106, for P1-H5 is 95.6 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.

21 ----- 1.234

20 ----- 0.567

19 ----- 0.239


18 ----- -0.214


17 -^-v- -6.516
16 -^-v- -6.532


15 -^-v- -9.032

14 -^-v- -9.843

13 -^-v- -10.02

12 -^-v- -11.01

11 -^-v- -11.48


10 -^-v- -14.94


9 -^-v- -18.52


8 -^-v- -23.65


7 -^-v- -124.7
6 -^-v- -124.8
5 -^-v- -124.8


4 -^-v- -172.3


3 -^-v- -267.0


2 -^-v- -505.2


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 = -457.7779313873 Hartrees

Top of page.

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