## SF2 triplet

 F3 \ S1 \ F2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

S1 charge= 0.518
F2 charge=-0.259
F3 charge=-0.259
with a dipole moment of 0.00246 Debye

## Bond Lengths:

between S1 and F2: distance=1.765 ang___ between S1 and F3: distance=1.765 ang___

## Bond Angles:

for F3-S1-F2: angle=179.7 deg___

## Bond Orders (Mulliken):

between S1 and F2: order=0.517___ between S1 and F3: order=0.517___

## 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-F2 with 0.9667 electrons
__has 11.74% S 1 character in a s0.80 p3 d2.19 hybrid
__has 88.26% F 2 character in a s0.43 p3 hybrid

2. A bonding orbital for S1-F3 with 0.9667 electrons
__has 11.74% S 1 character in a s0.80 p3 d2.19 hybrid
__has 88.26% F 3 character in a s0.43 p3 hybrid

10. A lone pair orbital for S1 with 0.9993 electrons
__made from a p-pi orbital (100.00% p)

11. A lone pair orbital for S1 with 0.9993 electrons
__made from a p-pi orbital (100.00% p)

12. A lone pair orbital for S1 with 0.9971 electrons

13. A lone pair orbital for F2 with 0.9994 electrons

14. A lone pair orbital for F2 with 0.9986 electrons
__made from a p-pi orbital ( 99.99% p)

15. A lone pair orbital for F2 with 0.9986 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for F3 with 0.9994 electrons

17. A lone pair orbital for F3 with 0.9986 electrons
__made from a p-pi orbital ( 99.99% p)

18. A lone pair orbital for F3 with 0.9986 electrons
__made from a p-pi orbital ( 99.99% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 F 3 -

#### Up Electrons

1. A bonding orbital for S1-F2 with 0.9718 electrons
__has 9.68% S 1 character in a sp2.99 d1.98 hybrid
__has 90.32% F 2 character in a s0.55 p3 hybrid

2. A bonding orbital for S1-F3 with 0.9719 electrons
__has 9.67% S 1 character in a sp2.99 d1.98 hybrid
__has 90.33% F 3 character in a s0.55 p3 hybrid

10. A lone pair orbital for S1 with 0.9981 electrons

12. A lone pair orbital for F2 with 0.9991 electrons

13. A lone pair orbital for F2 with 0.9596 electrons
__made from a p-pi orbital ( 99.98% p)

14. A lone pair orbital for F2 with 0.9596 electrons
__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for F3 with 0.9991 electrons

16. A lone pair orbital for F3 with 0.9596 electrons
__made from a p-pi orbital ( 99.98% p)

17. A lone pair orbital for F3 with 0.9596 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 F 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 bonding donor orbital, 1, for S1-F2 with the antibonding acceptor orbital, 79, for S1-F3 is 125. kJ/mol.

The interaction of bonding donor orbital, 2, for S1-F3 with the antibonding acceptor orbital, 78, for S1-F2 is 125. kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F2 with the second lone pair acceptor orbital, 11, for S1 is 61.0 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F3 with the second lone pair acceptor orbital, 11, for S1 is 61.0 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. Only the spin up electron orbital energies are given.

22 ----- 5.383 21 ----- 5.359 20 ----- 5.347

19 ----- -1.784

18 -^--- -7.874 17 -^--- -7.883

16 -^-v- -9.815

15 -^-v- -10.83 14 -^-v- -10.84

13 -^-v- -11.80 12 -^-v- -11.81

11 -^-v- -13.88

10 -^-v- -19.46

9 -^-v- -29.65

8 -^-v- -29.93

7 -^-v- -159.1
6 -^-v- -159.1

5 -^-v- -159.5

4 -^-v- -212.1

3 -^-v- -656.5 2 -^-v- -656.5

1 -^-v- -2391.

## 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 = -597.9136122084 Hartrees