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Instant Access to Molecular Orbitals

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Delivering 2,100+ Information Sets per Compound.

  • Molecular orbital information on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 additional essential information sets for each chemical compound.

  • At CC-DPS, we provide molecular orbital information free of charge for compounds containing up to 5 non-hydrogen atoms.

Pre-Computed Molecular Orbital Insights at Your Fingertips.

Molecular orbital information is essential for unraveling the intricacies of chemical bonds and reactivity, deciphering spectroscopic data, driving groundbreaking pharmaceutical research, and propelling advancements in material science.

However, obtaining this crucial information necessitates complex quantum chemical calculations, which can be both laborious and time-consuming, requiring a strong understanding of theoretical concepts and expertise in specialized software tools.

Eliminate the hassle of performing quantum calculations by accessing the molecular orbital information through our Chemical Compounds Deep Profiling Services (CC-DPS).

Try Free Sample Compounds.

To explore our sample molecular orbital images and alpha and/or beta energy (MO energy) values, simply do the followings
(View Video Guide):

  1. 1.

    Navigate to our sample compounds page .

  2. 2.

    Click one of the compound images (or click the “View our data” button).

  3. 3.

    Click the “3D Visualization, Animation & Analysis” tab.

  4. 4.

    Click “Orbitals” menu on the left side. A complete list of MO energies in Hartree will be displayed.

  5. 5.

    Click one of the orbitals, e.g., LUMO, and click “Apply” button to visualize the selected orbital.

  6. 6.

    Customize the grid spacing and click the iso-surface “p” check box to adjust the image to your preference.

  7. 7.

    Right-click with your mouse to modify display options and save the image as required.

  8. Free Sample Compounds img

Deeper Orbital Information.

Our offerings go beyond molecular orbital images and alpha and/or beta energy values, providing a wealth of additional information such as orbital electron populations, molecular orbital coefficients, total SCF density, subadjacent orbitals, i.e., NHOMO and SLUMO, and complete molecular orbitals (HOMO, HOMO-1, HOMO-2..., LUMO, LUMO+1, LUMO+2..., etc.). You can access this full information by purchasing our Formatted Checkpoint (FCHK) file located in each individual compound webpage. To explore the full range of quantum data individually available, please visit the link below: