## SF quartet excited state

 F1 - S2
The multiplicity is 4.

## Atomic Charges and Dipole Moment

F1 charge=-0.277
S2 charge= 0.277
with a dipole moment of 2.57516 Debye

## Bond Lengths:

between F1 and S2: distance=1.992 ang___

## Bond Orders (Mulliken):

between F1 and S2: order=0.347___

## 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

7. A lone pair orbital for F1 with 0.9999 electrons

8. A lone pair orbital for F1 with 0.9995 electrons
__made from a p-pi orbital ( 99.99% p)

9. A lone pair orbital for F1 with 0.9995 electrons
__made from a p-pi orbital ( 99.99% p)

10. A lone pair orbital for F1 with 0.9941 electrons
__made from a s0.16 p3 hybrid

11. A lone pair orbital for S2 with 1.0000 electrons

12. A lone pair orbital for S2 with 0.9996 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for S2 with 0.9996 electrons
__made from a p-pi orbital (100.00% p)

14. A lone pair orbital for S2 with 0.9918 electrons
__made from a s0.36 p3 hybrid

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

#### Up Electrons

1. A bonding orbital for F1-S2 with 1.0000 electrons
__has 55.71% F 1 character in a s0.08 p3 hybrid
__has 44.29% S 2 character in a s0.24 p3 hybrid

8. A lone pair orbital for F1 with 0.9999 electrons

9. A lone pair orbital for F1 with 0.9859 electrons
__made from a p-pi orbital (100.00% p)

10. A lone pair orbital for F1 with 0.9859 electrons
__made from a p-pi orbital (100.00% p)

11. A lone pair orbital for S2 with 0.9999 electrons

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

## 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.

18 ----- 7.270

17 ----- 5.468 16 ----- 5.467
15 ----- 5.133

14 -^--- -5.939

13 -^--- -8.341 12 -^--- -8.343

11 -^-v- -10.03 10 -^-v- -10.03

9 -^-v- -11.35

8 -^-v- -19.07

7 -^-v- -28.06

6 -^-v- -157.9

5 -^-v- -158.0 4 -^-v- -158.0

3 -^-v- -210.8

2 -^-v- -655.4

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 = -497.9840112128 Hartrees