CH3AsH3+, methylarsonium ion

 H3 H8 H7 \ | / H5 - C1 - AS2 / \ H4 H6
The ion charge is 1.

Atomic Charges and Dipole Moment

C1 charge=-0.484
AS2 charge= 0.306
H3 charge= 0.230
H4 charge= 0.231
H5 charge= 0.231
H6 charge= 0.161
H7 charge= 0.161
H8 charge= 0.161
with a dipole moment of 0.42261 Debye

Bond Lengths:

between C1 and AS2: distance=1.949 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.101 ang___
between AS2 and H6: distance=1.512 ang___ between AS2 and H7: distance=1.512 ang___
between AS2 and H8: distance=1.512 ang___

Bond Angles:

for H3-C1-AS2: angle=107.8 deg___ for H4-C1-AS2: angle=107.9 deg___
for H5-C1-AS2: angle=107.9 deg___ for H6-AS2-C1: angle=111.7 deg___
for H7-AS2-C1: angle=111.7 deg___ for H8-AS2-C1: angle=111.7 deg___

Bond Orders (Mulliken):

between C1 and AS2: order=1.064___ between C1 and H3: order=0.933___
between C1 and H4: order=0.933___ between C1 and H5: order=0.933___
between AS2 and H6: order=0.950___ between AS2 and H7: order=0.950___
between AS2 and H8: order=0.950___

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 C1-As2 with 1.9892 electrons
__has 54.14% C 1 character in a s0.70 p3 hybrid
__has 45.86% As 2 character in a sp2.56 hybrid

2. A bonding orbital for C1-H3 with 1.9918 electrons
__has 64.34% C 1 character in a sp2.70 hybrid
__has 35.66% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9918 electrons
__has 64.34% C 1 character in a sp2.70 hybrid
__has 35.66% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9918 electrons
__has 64.34% C 1 character in a sp2.70 hybrid
__has 35.66% H 5 character in a s orbital

5. A bonding orbital for As2-H6 with 1.9863 electrons
__has 52.42% As 2 character in a s0.96 p3 hybrid
__has 47.58% H 6 character in a s orbital

6. A bonding orbital for As2-H7 with 1.9864 electrons
__has 52.42% As 2 character in a s0.96 p3 hybrid
__has 47.58% H 7 character in a s orbital

7. A bonding orbital for As2-H8 with 1.9864 electrons
__has 52.42% As 2 character in a s0.96 p3 hybrid
__has 47.58% H 8 character in a s orbital

-With core pairs on: C 1 A A A A A A A A A A A A A A -

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.

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.

26 ----- -5.583
25 ----- -5.595

24 ----- -5.916

23 ----- -6.395

22 -^-v- -15.24 21 -^-v- -15.25 20 -^-v- -15.25

19 -^-v- -16.68 18 -^-v- -16.68

17 -^-v- -21.70

16 -^-v- -24.46

15 -^-v- -49.61 14 -^-v- -49.61
13 -^-v- -49.63
12 -^-v- -49.67 11 -^-v- -49.67

10 -^-v- -140.1
9 -^-v- -140.2 8 -^-v- -140.2

7 -^-v- -191.2

6 -^-v- -272.6

5 -^-v- -1303. 4 -^-v- -1303.
3 -^-v- -1303.

2 -^-v- -1454.

1 -^-v- -11529

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 = -2277.1682354575 Hartrees