GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255530 |
| 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 | 1.533938 |
| C1 | C2 | 1.421713 |
| C1 | O18 | 1.240930 |
| C2 | C3 | 1.471794 |
| C2 | C11 | 1.415006 |
| C3 | C4 | 1.547777 |
| C3 | O16 | 1.206171 |
| C4 | C7 | 1.531511 |
| C4 | C5 | 1.484719 |
| C4 | H10 | 1.099602 |
| C5 | C6 | 1.511364 |
| C5 | O17 | 1.221029 |
| C6 | C21 | 1.564481 |
| C6 | O19 | 1.415047 |
| C7 | C34 | 1.504386 |
| C7 | H8 | 1.091069 |
| C7 | H9 | 1.086677 |
| C11 | C12 | 1.483005 |
| C11 | O15 | 1.293042 |
| C12 | C24 | 1.549225 |
| C12 | H13 | 1.090841 |
| C12 | H14 | 1.086786 |
| O15 | H56 | 0.994749 |
| O17 | Ag57 | 2.265129 |
| O19 | Ag57 | 2.331412 |
| O19 | H20 | 0.972487 |
| C21 | C45 | 1.496015 |
| C21 | H22 | 1.092482 |
| C21 | H23 | 1.089683 |
| C24 | C26 | 1.524895 |
| C24 | C30 | 1.524375 |
| C24 | H25 | 1.092070 |
| C26 | H27 | 1.092053 |
| C26 | H28 | 1.091487 |
| C26 | H29 | 1.090118 |
| C30 | H32 | 1.092342 |
| C30 | H31 | 1.090362 |
| C30 | H33 | 1.090133 |
| C34 | C36 | 1.332242 |
| C34 | H35 | 1.085119 |
| C36 | C41 | 1.502701 |
| C36 | C37 | 1.501152 |
| C37 | H39 | 1.093269 |
| C37 | H38 | 1.092419 |
| C37 | H40 | 1.088865 |
| C41 | H43 | 1.093146 |
| C41 | H42 | 1.092537 |
| C41 | H44 | 1.088594 |
| C45 | C47 | 1.334461 |
| C45 | H46 | 1.085948 |
| C47 | C48 | 1.500326 |
| C47 | C52 | 1.500156 |
| C48 | H50 | 1.092365 |
| C48 | H49 | 1.091645 |
| C48 | H51 | 1.087710 |
| C52 | H53 | 1.092722 |
| C52 | H54 | 1.091883 |
| C52 | H55 | 1.088408 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35334951 | Eh |
| Nuclear Repulsion | 2895.76385397 | Eh |
| Electronic Energy | -4237.11720349 | Eh |
| One Electron Energy | -7624.57538113 | Eh |
| Two Electron Energy | 3387.45817764 | Eh |
| Potential Energy | -2587.08654132 | Eh |
| Kinetic Energy | 1245.73319181 | Eh |
| Virial Ratio | 2.07675814 | |
| Dispersion correction | -0.035751057 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -180.97595 | 182.49945 | 1.52350 |
| y | 233.93065 | -235.53228 | -1.60164 |
| z | 48.35839 | -48.01866 | 0.33973 |
| μ [Debye] | 5.68461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35334951 | Eh |
| Final Single Point Energy | -1341.39462736 | |
| Nuclear Repulsion | 2895.76385397 | Eh |
| Zero point vibrational energy | 0.48116563 | Eh |
| Dispersion correction | -0.035751057 | Eh |
| Total enthalpy | -1340.88180498 | Eh |
| Final Gibbs free energy | -1340.97121838 | Eh |
Report data
This HTML file
