GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_62 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255099 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.555954 |
| C1 | C2 | 1.462703 |
| C1 | O18 | 1.210231 |
| C2 | C3 | 1.435616 |
| C2 | C11 | 1.408396 |
| C3 | C4 | 1.536492 |
| C3 | O16 | 1.233640 |
| C4 | C7 | 1.528035 |
| C4 | C5 | 1.502301 |
| C4 | H10 | 1.097118 |
| C5 | C6 | 1.522391 |
| C5 | O17 | 1.216672 |
| C6 | C21 | 1.527808 |
| C6 | O19 | 1.416753 |
| C7 | C34 | 1.511587 |
| C7 | H9 | 1.092849 |
| C7 | H8 | 1.090357 |
| C11 | C12 | 1.485235 |
| C11 | O15 | 1.293356 |
| C12 | C24 | 1.545469 |
| C12 | H13 | 1.090536 |
| C12 | H14 | 1.087126 |
| O15 | H56 | 0.999055 |
| O17 | Ag57 | 2.271724 |
| O19 | H20 | 0.962214 |
| C21 | C45 | 1.501325 |
| C21 | H23 | 1.091566 |
| C21 | H22 | 1.087908 |
| C24 | C26 | 1.525109 |
| C24 | C30 | 1.523786 |
| C24 | H25 | 1.093174 |
| C26 | H27 | 1.092027 |
| C26 | H28 | 1.091760 |
| C26 | H29 | 1.090426 |
| C30 | H33 | 1.092197 |
| C30 | H31 | 1.091029 |
| C30 | H32 | 1.090672 |
| C34 | Ag57 | 2.300179 |
| C34 | C36 | 1.366882 |
| C34 | H35 | 1.086539 |
| C36 | C41 | 1.506507 |
| C36 | C37 | 1.504607 |
| C37 | H39 | 1.093239 |
| C37 | H40 | 1.089695 |
| C37 | H38 | 1.087879 |
| C41 | H44 | 1.092738 |
| C41 | H42 | 1.090150 |
| C41 | H43 | 1.088916 |
| C45 | C47 | 1.333161 |
| C45 | H46 | 1.086529 |
| C47 | C52 | 1.501355 |
| C47 | C48 | 1.500669 |
| C48 | H51 | 1.092592 |
| C48 | H50 | 1.091756 |
| C48 | H49 | 1.086562 |
| C52 | H55 | 1.092826 |
| C52 | H54 | 1.092315 |
| C52 | H53 | 1.089150 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35325297 | Eh |
| Nuclear Repulsion | 2930.30414573 | Eh |
| Electronic Energy | -4271.65739870 | Eh |
| One Electron Energy | -7693.37485904 | Eh |
| Two Electron Energy | 3421.71746034 | Eh |
| Potential Energy | -2587.02324533 | Eh |
| Kinetic Energy | 1245.66999236 | Eh |
| Virial Ratio | 2.07681269 | |
| Dispersion correction | -0.035979294 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -231.56843 | 234.43220 | 2.86377 |
| y | 56.15748 | -55.93306 | 0.22442 |
| z | -34.40273 | 35.05137 | 0.64864 |
| μ [Debye] | 7.48529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35325297 | Eh |
| Final Single Point Energy | -1341.39959163 | |
| Nuclear Repulsion | 2930.30414573 | Eh |
| Zero point vibrational energy | 0.48129868 | Eh |
| Dispersion correction | -0.035979294 | Eh |
| Total enthalpy | -1340.88682843 | Eh |
| Final Gibbs free energy | -1340.97507152 | Eh |
Report data
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