SeC

C1 E SE2
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=-0.263
SE2 charge= 0.263
with a dipole moment of 2.13243 Debye

Bond Lengths:

between C1 and SE2: distance=1.705 ang___

Bond Orders (Mulliken):

between C1 and SE2: order=2.570___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-Se2 with 2.0000 electrons
__has 50.84% C 1 character in a sp2.86 hybrid
__has 49.16% Se 2 character in a s0.93 p3 hybrid

2. A bonding orbital for C1-Se2 with 2.0000 electrons
__has 27.50% C 1 character in a p-pi orbital ( 99.42% p 0.58% d)
__has 72.50% Se 2 character in a p-pi orbital ( 99.41% p 0.59% d)

3. A bonding orbital for C1-Se2 with 2.0000 electrons
__has 27.50% C 1 character in a p-pi orbital ( 99.42% p 0.58% d)
__has 72.50% Se 2 character in a p-pi orbital ( 99.41% p 0.59% d)

19. A lone pair orbital for C1 with 1.9967 electrons
__made from a sp0.32 hybrid

20. A lone pair orbital for Se2 with 1.9944 electrons
__made from a sp0.27 hybrid

-With core pairs on: C 1 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 -

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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.

24 ----- 4.321

23 ----- 0.540


22 ----- -3.682 21 ----- -3.683


20 -^-v- -7.199


19 -^-v- -8.247 18 -^-v- -8.247


17 -^-v- -12.88


16 -^-v- -19.89


15 -^-v- -55.78 14 -^-v- -55.78 13 -^-v- -55.78 12 -^-v- -55.78
11 -^-v- -55.85


10 -^-v- -152.6
9 -^-v- -152.6 8 -^-v- -152.6


7 -^-v- -206.8


6 -^-v- -269.3


5 -^-v- -1405. 4 -^-v- -1405.
3 -^-v- -1405.


2 -^-v- -1562.


1 -^-v- -12282

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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 = -2439.4198231215 Hartrees

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