CO+, carbon monoxide cation

 C1 E O2
The ion charge is 1. The multiplicity is 2.

Atomic Charges and Dipole Moment

C1 charge= 0.903
O2 charge= 0.096
with a dipole moment of 2.57744 Debye

Bond Lengths:

between C1 and O2: distance=1.131 ang___

Bond Orders (Mulliken):

between C1 and O2: order=2.422___

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 C1-O2 with 1.0000 electrons
__has 30.19% C 1 character in a sp1.81 hybrid
__has 69.81% O 2 character in a sp1.48 hybrid

2. A bonding orbital for C1-O2 with 1.0000 electrons
__has 45.65% C 1 character in a p-pi orbital ( 99.59% p 0.41% d)
__has 54.35% O 2 character in a p-pi orbital ( 99.56% p 0.44% d)

3. A bonding orbital for C1-O2 with 1.0000 electrons
__has 45.65% C 1 character in a p-pi orbital ( 99.59% p 0.41% d)
__has 54.35% O 2 character in a p-pi orbital ( 99.56% p 0.44% d)

6. A lone pair orbital for C1 with 0.9967 electrons

7. A lone pair orbital for O2 with 0.9970 electrons

-With core pairs on: C 1 O 2 -

Up Electrons

1. A bonding orbital for C1-O2 with 1.0000 electrons
__has 28.87% C 1 character in a sp0.64 hybrid
__has 71.13% O 2 character in a sp2.02 hybrid

2. A bonding orbital for C1-O2 with 1.0000 electrons
__has 12.61% C 1 character in a p-pi orbital ( 98.24% p 1.76% d)
__has 87.39% O 2 character in a p-pi orbital ( 99.73% p 0.27% d)

3. A bonding orbital for C1-O2 with 1.0000 electrons
__has 12.61% C 1 character in a p-pi orbital ( 98.24% p 1.76% d)
__has 87.39% O 2 character in a p-pi orbital ( 99.73% p 0.27% d)

7. A lone pair orbital for O2 with 0.9893 electrons

-With core pairs on: C 1 O 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.

11 ----- -2.387

10 ----- -3.781

9 ----- -13.23 8 ----- -13.23

7 -^--- -21.74

6 -^-v- -22.40 5 -^-v- -22.40

4 -^-v- -24.46

3 -^-v- -40.07

2 -^-v- -283.3

1 -^-v- -520.6

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 = -112.8358932272 Hartrees