GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255281 |
| 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 | 1.534235 |
| C1 | C2 | 1.416647 |
| C1 | O18 | 1.252703 |
| C2 | C3 | 1.479342 |
| C2 | C11 | 1.409901 |
| C3 | C4 | 1.530457 |
| C3 | O16 | 1.206990 |
| C4 | C7 | 1.543051 |
| C4 | C5 | 1.498499 |
| C4 | H10 | 1.096418 |
| C5 | C6 | 1.530071 |
| C5 | O17 | 1.203795 |
| C6 | C21 | 1.550983 |
| C6 | O19 | 1.399359 |
| C7 | C34 | 1.501498 |
| C7 | H9 | 1.090711 |
| C7 | H8 | 1.086785 |
| C11 | C12 | 1.481259 |
| C11 | O15 | 1.295541 |
| C12 | C24 | 1.549632 |
| C12 | H14 | 1.091507 |
| C12 | H13 | 1.087533 |
| O15 | H56 | 0.990772 |
| O19 | H20 | 0.972193 |
| C21 | C45 | 1.511673 |
| C21 | H23 | 1.091728 |
| C21 | H22 | 1.089458 |
| C24 | C30 | 1.524513 |
| C24 | C26 | 1.524454 |
| C24 | H25 | 1.091609 |
| C26 | H27 | 1.092554 |
| C26 | H28 | 1.090608 |
| C26 | H29 | 1.090029 |
| C30 | H33 | 1.092177 |
| C30 | H32 | 1.090939 |
| C30 | H31 | 1.090177 |
| C34 | C36 | 1.333126 |
| C34 | H35 | 1.087186 |
| C36 | C37 | 1.502225 |
| C36 | C41 | 1.501955 |
| C37 | H40 | 1.092618 |
| C37 | H38 | 1.092434 |
| C37 | H39 | 1.087150 |
| C41 | H42 | 1.093124 |
| C41 | H44 | 1.092362 |
| C41 | H43 | 1.088926 |
| C45 | Ag57 | 2.459491 |
| C45 | C47 | 1.356952 |
| C45 | H46 | 1.087581 |
| C47 | C52 | 1.506133 |
| C47 | C48 | 1.503169 |
| C48 | H51 | 1.092957 |
| C48 | H50 | 1.090122 |
| C48 | H49 | 1.086866 |
| C52 | H53 | 1.092657 |
| C52 | H54 | 1.090528 |
| C52 | H55 | 1.089124 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36464405 | Eh |
| Nuclear Repulsion | 2934.58483214 | Eh |
| Electronic Energy | -4275.94947619 | Eh |
| One Electron Energy | -7701.46218117 | Eh |
| Two Electron Energy | 3425.51270498 | Eh |
| Potential Energy | -2587.08529443 | Eh |
| Kinetic Energy | 1245.72065039 | Eh |
| Virial Ratio | 2.07677804 | |
| Dispersion correction | -0.035294990 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -240.70656 | 243.33392 | 2.62736 |
| y | -1.37959 | 0.85127 | -0.52832 |
| z | 78.94478 | -78.57278 | 0.37200 |
| μ [Debye] | 6.87722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36464405 | Eh |
| Final Single Point Energy | -1341.40893971 | |
| Nuclear Repulsion | 2934.58483214 | Eh |
| Zero point vibrational energy | 0.48152272 | Eh |
| Dispersion correction | -0.035294990 | Eh |
| Total enthalpy | -1340.89595447 | Eh |
| Final Gibbs free energy | -1340.98450891 | Eh |
Report data
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