CH3PH radical, methylphosphine radical

H3H6H5
| | /
P1 - C2
\
H4
The multiplicity is 2.

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=-0.215
C2 charge=-0.022
H3 charge= 0.097
H4 charge= 0.057
H5 charge= 0.041
H6 charge= 0.041
with a dipole moment of 1.45258 Debye

Bond Lengths:

between P1 and C2: distance=1.879 ang___ between P1 and H3: distance=1.448 ang___
between C2 and H4: distance=1.102 ang___ between C2 and H5: distance=1.106 ang___
between C2 and H6: distance=1.105 ang___

Bond Angles:

for H3-P1-C2: angle=95.20 deg___ for H4-C2-P1: angle=109.4 deg___
for H5-C2-P1: angle=111.0 deg___ for H6-C2-P1: angle=111.0 deg___

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Bond Orders (Mulliken):

between P1 and C2: order=0.874___ between P1 and H3: order=0.952___
between C2 and H4: order=0.953___ between C2 and H5: order=0.954___
between C2 and H6: order=0.954___

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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 P1-C2 with 0.9976 electrons
__has 37.86% P 1 character in a s0.49 p3 hybrid
__has 62.14% C 2 character in a sp2.89 hybrid

2. A bonding orbital for P1-H3 with 0.9934 electrons
__has 46.33% P 1 character in a s0.39 p3 hybrid
__has 53.67% H 3 character in a s orbital

3. A bonding orbital for C2-H4 with 0.9976 electrons
__has 60.31% C 2 character in a s0.99 p3 hybrid
__has 39.69% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 0.9990 electrons
__has 59.78% C 2 character in a s0.99 p3 hybrid
__has 40.22% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9990 electrons
__has 59.79% C 2 character in a s0.99 p3 hybrid
__has 40.21% H 6 character in a s orbital

12. A lone pair orbital for P1 with 0.9963 electrons
__made from a sp0.32 hybrid

13. A lone pair orbital for P1 with 0.9876 electrons
__made from a p-pi orbital ( 99.98% p)

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

Up Electrons

1. A bonding orbital for P1-C2 with 0.9975 electrons
__has 34.63% P 1 character in a s0.64 p3 hybrid
__has 65.37% C 2 character in a sp2.79 hybrid

2. A bonding orbital for P1-H3 with 0.9938 electrons
__has 42.89% P 1 character in a s0.54 p3 hybrid
__has 57.11% H 3 character in a s orbital

3. A bonding orbital for C2-H4 with 0.9977 electrons
__has 60.47% C 2 character in a s0.97 p3 hybrid
__has 39.53% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 0.9935 electrons
__has 61.37% C 2 character in a s0.98 p3 hybrid
__has 38.63% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9936 electrons
__has 61.37% C 2 character in a s0.98 p3 hybrid
__has 38.63% H 6 character in a s orbital

12. A lone pair orbital for P1 with 0.9968 electrons
__made from a sp0.48 hybrid

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

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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.

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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.

17 ----- 3.266

16 ----- 2.567

15 ----- 0.946


14 ----- -0.196


13 -^--- -5.226


12 -^-v- -6.918


11 -^-v- -8.757


10 -^-v- -10.25

9 -^-v- -10.43


8 -^-v- -14.23


7 -^-v- -17.95


6 -^-v- -123.0

5 -^-v- -123.1
4 -^-v- -123.2


3 -^-v- -170.7


2 -^-v- -266.5


1 -^-v- -2068.

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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 = -381.8716570959 Hartrees

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