## H2S+ molecular cation

 H3 | S1 - H2
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

S1 charge= 0.500
H2 charge= 0.250
H3 charge= 0.248
with a dipole moment of 1.71928 Debye

## Bond Lengths:

between S1 and H2: distance=1.383 ang___ between S1 and H3: distance=1.384 ang___

## Bond Angles:

for H3-S1-H2: angle=93.13 deg___

## Bond Orders (Mulliken):

between S1 and H2: order=0.917___ between S1 and H3: order=0.917___

## 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 S1-H2 with 0.9991 electrons
__has 61.20% S 1 character in a s0.40 p3 hybrid
__has 38.80% H 2 character in a s orbital

2. A bonding orbital for S1-H3 with 0.9991 electrons
__has 61.21% S 1 character in a s0.40 p3 hybrid
__has 38.79% H 3 character in a s orbital

8. A lone pair orbital for S1 with 0.9998 electrons

9. A lone pair orbital for S1 with 0.9998 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 -

#### Up Electrons

1. A bonding orbital for S1-H2 with 0.9989 electrons
__has 56.95% S 1 character in a s0.53 p3 hybrid
__has 43.05% H 2 character in a s orbital

2. A bonding orbital for S1-H3 with 0.9989 electrons
__has 56.96% S 1 character in a s0.53 p3 hybrid
__has 43.04% H 3 character in a s orbital

8. A lone pair orbital for S1 with 0.9998 electrons

-With core pairs on: S 1 S 1 S 1 S 1 S 1 -

#### 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. Only the spin up electron orbital energies are given.

13 ----- -0.746

12 ----- -1.282

11 ----- -7.548

10 ----- -8.404

9 -^--- -16.45

8 -^-v- -17.98

7 -^-v- -19.84

6 -^-v- -28.14

5 -^-v- -165.6

4 -^-v- -165.7 3 -^-v- -165.7

2 -^-v- -218.5

1 -^-v- -2398.

## 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 = -399.0496723431 Hartrees