## CH3SH->O, Methylthiol oxide

 O3 H6 \ / S1 - C2 - H7 | \ H4 H5
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

S1 charge= 0.227
C2 charge=-0.395
O3 charge=-0.446
H4 charge= 0.135
H5 charge= 0.126
H6 charge= 0.159
H7 charge= 0.191
with a dipole moment of 4.17182 Debye

## Bond Lengths:

between S1 and C2: distance=1.867 ang___ between S1 and O3: distance=1.529 ang___
between S1 and H4: distance=1.418 ang___ between C2 and H5: distance=1.105 ang___
between C2 and H6: distance=1.101 ang___ between C2 and H7: distance=1.101 ang___

## Bond Angles:

for O3-S1-C2: angle=108.9 deg___ for H4-S1-C2: angle=90.53 deg___
for H5-C2-S1: angle=108.4 deg___ for H6-C2-S1: angle=109.0 deg___
for H7-C2-S1: angle=106.9 deg___

## Bond Orders (Mulliken):

between S1 and C2: order=0.817___ between S1 and O3: order=1.257___
between S1 and H4: order=0.895___ between C2 and H5: order=0.941___
between C2 and H6: order=0.942___ between C2 and H7: order=0.947___

## 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 S1-C2 with 1.9898 electrons
__has 48.14% S 1 character in a s0.55 p3 hybrid
__has 51.86% C 2 character in a s0.80 p3 hybrid

2. A bonding orbital for S1-O3 with 1.9932 electrons
__has 39.37% S 1 character in a s0.86 p3 hybrid
__has 60.63% O 3 character in a s0.72 p3 hybrid

3. A bonding orbital for S1-H4 with 1.9843 electrons
__has 52.92% S 1 character in a s0.39 p3 d0.05 hybrid
__has 47.08% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 1.9925 electrons
__has 60.29% C 2 character in a sp2.82 hybrid
__has 39.71% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9963 electrons
__has 61.19% C 2 character in a sp2.73 hybrid
__has 38.81% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9954 electrons
__has 60.96% C 2 character in a sp2.81 hybrid
__has 39.04% H 7 character in a s orbital

14. A lone pair orbital for S1 with 1.9901 electrons

15. A lone pair orbital for O3 with 1.9958 electrons

16. A lone pair orbital for O3 with 1.9266 electrons
__made from a s0.06 p3 hybrid

17. A lone pair orbital for O3 with 1.8594 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 C 2 O 3 -

#### 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, 98, for S1-C2 is 46.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 100, for S1-H4 is 41.5 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 98, for S1-C2 is 71.1 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O3 with the antibonding acceptor orbital, 100, for S1-H4 is 90.6 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.

21 ----- 1.967

20 ----- -0.195

19 ----- -0.612

18 ----- -0.887

17 -^-v- -5.688

16 -^-v- -6.654

15 -^-v- -9.120

14 -^-v- -10.19

13 -^-v- -10.68

12 -^-v- -11.19

11 -^-v- -12.06

10 -^-v- -16.12

9 -^-v- -19.27

8 -^-v- -25.13

7 -^-v- -157.4

6 -^-v- -157.6
5 -^-v- -157.7

4 -^-v- -210.4

3 -^-v- -267.4

2 -^-v- -505.6

1 -^-v- -2390.

## 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 = -513.9595487272 Hartrees