## P2S2

 S3 \\ P1 - P2 \\ S4
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

P1 charge= 0.117
P2 charge= 0.117
S3 charge=-0.117
S4 charge=-0.117
with a dipole moment of 0.00474 Debye

## Bond Lengths:

between P1 and P2: distance=2.361 ang___ between P1 and S3: distance=1.971 ang___
between P2 and S4: distance=1.971 ang___

## Bond Angles:

for S3-P1-P2: angle=103.0 deg___ for S4-P2-P1: angle=103.0 deg___

## Bond Orders (Mulliken):

between P1 and P2: order=0.833___ between P1 and S3: order=1.843___
between P2 and S4: order=1.844___

## 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 P1-P2 with 1.9841 electrons
__has 49.97% P 1 character in a s0.31 p3 hybrid
__has 50.03% P 2 character in a s0.31 p3 hybrid

2. A bonding orbital for P1-S3 with 1.9933 electrons
__has 42.47% P 1 character in a s0.65 p3 d0.06 hybrid
__has 57.53% S 3 character in a s0.69 p3 hybrid

3. A bonding orbital for P1-S3 with 1.9814 electrons
__has 36.61% P 1 character in a p-pi orbital ( 98.36% p 1.64% d)
__has 63.39% S 3 character in a p-pi orbital ( 99.33% p 0.67% d)

4. A bonding orbital for P2-S4 with 1.9934 electrons
__has 42.46% P 2 character in a s0.65 p3 d0.06 hybrid
__has 57.54% S 4 character in a s0.69 p3 hybrid

5. A bonding orbital for P2-S4 with 1.9812 electrons
__has 36.74% P 2 character in a p-pi orbital ( 98.36% p 1.64% d)
__has 63.26% S 4 character in a p-pi orbital ( 99.33% p 0.67% d)

26. A lone pair orbital for P1 with 1.9981 electrons

27. A lone pair orbital for P2 with 1.9981 electrons

28. A lone pair orbital for S3 with 1.9961 electrons

29. A lone pair orbital for S3 with 1.9279 electrons

30. A lone pair orbital for S4 with 1.9961 electrons

31. A lone pair orbital for S4 with 1.9279 electrons

120. A antibonding orbital for P1-P2 with 0.1066 electrons
__has 50.03% P 1 character in a s0.31 p3 hybrid
__has 49.97% P 2 character in a s0.31 p3 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 P 2 P 2 P 2 P 2 P 2 S 3 S 3 S 3 S 3 S 3 S 4 S 4 S 4 S 4 S 4 -

#### 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, 29, for S3 with the antibonding acceptor orbital, 120, for P1-P2 is 69.9 kJ/mol.

The interaction of the second lone pair donor orbital, 31, for S4 with the antibonding acceptor orbital, 120, for P1-P2 is 70.2 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.

35 ----- -1.077

34 ----- -1.888

33 ----- -4.357

32 ----- -5.558
31 -^-v- -5.534

30 -^-v- -6.961

29 -^-v- -7.882

28 -^-v- -8.188

27 -^-v- -8.928

26 -^-v- -9.071

25 -^-v- -9.723

24 -^-v- -12.85

23 -^-v- -14.86

22 -^-v- -19.11

21 -^-v- -19.65

20 -^-v- -124.7 19 -^-v- -124.7
18 -^-v- -124.7 17 -^-v- -124.7

16 -^-v- -125.0 15 -^-v- -125.0

14 -^-v- -155.4 13 -^-v- -155.4

12 -^-v- -155.7 11 -^-v- -155.7

10 -^-v- -155.9 9 -^-v- -155.9

8 -^-v- -172.4 7 -^-v- -172.4

6 -^-v- -208.6 5 -^-v- -208.6

4 -^-v- -2070. 3 -^-v- -2070.

2 -^-v- -2387. 1 -^-v- -2387.

## 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 = -1479.2388255542 Hartrees