GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_73 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255285 |
| Program: | Orca 5.0.2 - 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 | 1.546381 |
| C1 | C2 | 1.439172 |
| C1 | O18 | 1.229999 |
| C2 | C3 | 1.482110 |
| C2 | C11 | 1.401167 |
| C3 | C4 | 1.536548 |
| C3 | O16 | 1.206466 |
| C4 | C7 | 1.544283 |
| C4 | C5 | 1.501783 |
| C4 | H10 | 1.093744 |
| C5 | C6 | 1.530584 |
| C5 | O17 | 1.206387 |
| C6 | C21 | 1.522490 |
| C6 | O19 | 1.423933 |
| C7 | C34 | 1.506498 |
| C7 | H9 | 1.092222 |
| C7 | H8 | 1.086110 |
| C11 | C12 | 1.487480 |
| C11 | O15 | 1.297922 |
| C12 | C24 | 1.547063 |
| C12 | H14 | 1.091326 |
| C12 | H13 | 1.084959 |
| O15 | H56 | 0.995064 |
| O19 | H20 | 0.959806 |
| C21 | C45 | 1.512461 |
| C21 | H23 | 1.091999 |
| C21 | H22 | 1.087195 |
| C24 | C26 | 1.526148 |
| C24 | C30 | 1.524537 |
| C24 | H25 | 1.093362 |
| C26 | H29 | 1.092855 |
| C26 | H27 | 1.092263 |
| C26 | H28 | 1.089952 |
| C30 | H33 | 1.092350 |
| C30 | H32 | 1.090544 |
| C30 | H31 | 1.090220 |
| C34 | Ag57 | 2.372715 |
| C34 | C36 | 1.364922 |
| C34 | H35 | 1.088693 |
| C36 | Ag57 | 2.413104 |
| C36 | C37 | 1.508705 |
| C36 | C41 | 1.505294 |
| C37 | H39 | 1.092792 |
| C37 | H38 | 1.090708 |
| C37 | H40 | 1.089260 |
| C41 | H42 | 1.092998 |
| C41 | H44 | 1.089813 |
| C41 | H43 | 1.087724 |
| C45 | Ag57 | 2.355918 |
| C45 | C47 | 1.363530 |
| C45 | H46 | 1.087391 |
| C47 | C48 | 1.508053 |
| C47 | C52 | 1.502337 |
| C48 | H51 | 1.092701 |
| C48 | H49 | 1.090700 |
| C48 | H50 | 1.089385 |
| C52 | H53 | 1.093112 |
| C52 | H55 | 1.090168 |
| C52 | H54 | 1.086203 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37960474 | Eh |
| Nuclear Repulsion | 3018.45018607 | Eh |
| Electronic Energy | -4359.82979081 | Eh |
| One Electron Energy | -7867.85074339 | Eh |
| Two Electron Energy | 3508.02095258 | Eh |
| Potential Energy | -2586.68641882 | Eh |
| Kinetic Energy | 1245.30681408 | Eh |
| Virial Ratio | 2.07714789 | |
| Dispersion correction | -0.034994471 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -167.24995 | 170.00774 | 2.75779 |
| y | 34.95803 | -35.44202 | -0.48399 |
| z | -50.20833 | 50.69882 | 0.49049 |
| μ [Debye] | 7.22526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.37960474 | Eh |
| Final Single Point Energy | -1341.41467526 | |
| Nuclear Repulsion | 3018.45018607 | Eh |
| Zero point vibrational energy | 0.48167129 | Eh |
| Dispersion correction | -0.034994471 | Eh |
| Total enthalpy | -1340.90164323 | Eh |
| Final Gibbs free energy | -1340.98932388 | Eh |
Report data
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