CS32-

S3
\
C1 - S2
/
S4
The ion charge is -2.

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

C1 charge= 0.588
S2 charge=-0.861
S3 charge=-0.863
S4 charge=-0.863
with a dipole moment of 0.01036 Debye

Bond Lengths:

between C1 and S2: distance=1.764 ang___ between C1 and S3: distance=1.765 ang___
between C1 and S4: distance=1.765 ang___ between S2 and S3: distance=3.057 ang___
between S2 and S4: distance=3.057 ang___ between S3 and S4: distance=3.056 ang___

Bond Angles:

for S3-C1-S2: angle=119.9 deg___ for S4-C1-S2: angle=120.0 deg___

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Bond Orders (Mulliken):

between C1 and S2: order=0.598___ between C1 and S3: order=0.596___
between C1 and S4: order=0.597___ between S2 and S3: order=0.333___
between S2 and S4: order=0.334___ between S3 and S4: order=0.333___

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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 C1-S2 with 1.9953 electrons
__has 57.37% C 1 character in a sp1.99 hybrid
__has 42.63% S 2 character in a s0.69 p3 hybrid

2. A bonding orbital for C1-S2 with 1.9959 electrons
__has 18.19% C 1 character in a p-pi orbital ( 99.77% p 0.23% d)
__has 81.81% S 2 character in a p-pi orbital ( 99.89% p 0.11% d)

3. A bonding orbital for C1-S3 with 1.9953 electrons
__has 57.38% C 1 character in a sp1.99 hybrid
__has 42.62% S 3 character in a s0.69 p3 hybrid

4. A bonding orbital for C1-S4 with 1.9953 electrons
__has 57.37% C 1 character in a sp1.99 hybrid
__has 42.63% S 4 character in a s0.69 p3 hybrid

5. A antibonding orbital for S3-S4 with 1.9984 electrons
__has 50.04% S 3 character in a p-pi orbital ( 99.96% p)
__has 49.96% S 4 character in a p-pi orbital ( 99.96% p)

6. A bonding orbital for S3-S4 with 1.4590 electrons
__has 49.96% S 3 character in a p-pi orbital ( 99.96% p)
__has 50.04% S 4 character in a p-pi orbital ( 99.96% p)

23. A lone pair orbital for S2 with 1.9722 electrons
__made from a sp0.22 hybrid

24. A lone pair orbital for S2 with 1.9549 electrons
__made from a p-pi orbital (100.00% p)

25. A lone pair orbital for S3 with 1.9723 electrons
__made from a sp0.22 hybrid

26. A lone pair orbital for S3 with 1.9551 electrons
__made from a p-pi orbital (100.00% p)

27. A lone pair orbital for S4 with 1.9723 electrons
__made from a sp0.22 hybrid

28. A lone pair orbital for S4 with 1.9550 electrons
__made from a p-pi orbital (100.00% p)

115. A antibonding orbital for C1-S2 with 0.5291 electrons
__has 81.81% C 1 character in a p-pi orbital ( 99.77% p 0.23% d)
__has 18.19% S 2 character in a p-pi orbital ( 99.89% p 0.11% d)

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

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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 bonding donor orbital, 2, for C1-S2 with the bonding acceptor orbital, 6, for S3-S4 is 40.5 kJ/mol.

The interaction of bonding donor orbital, 6, for S3-S4 with the second antibonding acceptor orbital, 115, for C1-S2 is 947. kJ/mol.

The interaction of lone pair donor orbital, 23, for S2 with the antibonding acceptor orbital, 116, for C1-S3 is 27.7 kJ/mol.

The interaction of lone pair donor orbital, 23, for S2 with the antibonding acceptor orbital, 117, for C1-S4 is 27.8 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for S2 with the antibonding acceptor orbital, 116, for C1-S3 is 38.9 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for S2 with the antibonding acceptor orbital, 117, for C1-S4 is 38.9 kJ/mol.

The interaction of lone pair donor orbital, 25, for S3 with the antibonding acceptor orbital, 114, for C1-S2 is 27.7 kJ/mol.

The interaction of lone pair donor orbital, 25, for S3 with the antibonding acceptor orbital, 117, for C1-S4 is 27.7 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for S3 with the antibonding acceptor orbital, 114, for C1-S2 is 38.8 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for S3 with the antibonding acceptor orbital, 117, for C1-S4 is 38.7 kJ/mol.

The interaction of lone pair donor orbital, 27, for S4 with the antibonding acceptor orbital, 114, for C1-S2 is 27.8 kJ/mol.

The interaction of lone pair donor orbital, 27, for S4 with the antibonding acceptor orbital, 116, for C1-S3 is 27.7 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for S4 with the antibonding acceptor orbital, 114, for C1-S2 is 38.8 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for S4 with the antibonding acceptor orbital, 116, for C1-S3 is 38.8 kJ/mol.

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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.

32 ----- 10.58 31 ----- 10.58

30 ----- 9.177

29 ----- 7.277

28 -^-v- 5.397

27 -^-v- 4.256 26 -^-v- 4.254
25 -^-v- 4.181 24 -^-v- 4.180

23 -^-v- 1.394

22 -^-v- 0.644 21 -^-v- 0.643


20 -^-v- -1.806


19 -^-v- -6.527 18 -^-v- -6.530


17 -^-v- -9.832


16 -^-v- -143.7 15 -^-v- -143.7 14 -^-v- -143.7

13 -^-v- -143.9 12 -^-v- -143.9 11 -^-v- -143.9

10 -^-v- -144.1 9 -^-v- -144.1 8 -^-v- -144.1


7 -^-v- -196.8 6 -^-v- -196.8 5 -^-v- -196.8


4 -^-v- -259.3


3 -^-v- -2376. 2 -^-v- -2376. 1 -^-v- -2376.

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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 = -1232.7863181507 Hartrees

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