Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon will disappear.

1,1'-diethyl-2,2'-carbocyanine(+) HOMO, LUMO, Electrostatic Potential, and Partial Atomic Charges

The button “HOMO” displays the HOMO of the molecule.

The HOMO is the highest occupied molecular orbital that shows the anti bonding orbitals that are present in the molecule.

The button “LUMO” displays the LUMO of the molecule.

The LUMO is the lowest unoccupied molecular orbital that shows the anti bonding orbitals that show the shape of where the electrons will most likely occupy.

The button “Electrostatic Potential and Partial Atomic Charges” displays the Electrostatic Potential and Partial Atomic Charges of the molecule.

The partial atomic charges show the actual calculated charges that each atom contributes to the charge of the atom. the electrostatic potential field shows where the density of electrons is the highest and lowest. Red being very dense and the cooler colors being less dense.

The IR spectrum of this molecule is shown below:
IR Spectrum

The Dipole Moments of the two basis sets are shown below:

6-31G 0.614472
CCD 0.411464

Where the reason it varied so much from basis set to basis set is because as the molecule gets more and more optimized the predicted dipole moment gets more and more accurate.

You may look at any of these intermediate views again by clicking on the appropriate button.

Page skeleton and JavaScript generated by the Export to Web module of Jmol 14.31.24 2021-01-13 21:13 on Mar 7, 2021.

Based on a template by A. Herráez and J. Gutow

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