GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_65 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255302 |
| 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 | 1.560870 |
| C1 | C2 | 1.461744 |
| C1 | O18 | 1.208920 |
| C2 | C3 | 1.452204 |
| C2 | C11 | 1.408976 |
| C3 | C4 | 1.524600 |
| C3 | O16 | 1.231261 |
| C4 | C7 | 1.546671 |
| C4 | C5 | 1.501949 |
| C4 | H10 | 1.092902 |
| C5 | C6 | 1.524191 |
| C5 | O17 | 1.206766 |
| C6 | C21 | 1.522692 |
| C6 | O19 | 1.426016 |
| C7 | C34 | 1.507187 |
| C7 | H9 | 1.092432 |
| C7 | H8 | 1.085862 |
| C11 | C12 | 1.485191 |
| C11 | O15 | 1.292647 |
| C12 | C24 | 1.546726 |
| C12 | H13 | 1.090785 |
| C12 | H14 | 1.088179 |
| O15 | H56 | 1.002971 |
| O19 | H20 | 0.959739 |
| C21 | C45 | 1.512423 |
| C21 | H23 | 1.091868 |
| C21 | H22 | 1.087081 |
| C24 | C26 | 1.525035 |
| C24 | C30 | 1.524179 |
| C24 | H25 | 1.092446 |
| C26 | H29 | 1.092130 |
| C26 | H27 | 1.091319 |
| C26 | H28 | 1.090148 |
| C30 | H33 | 1.092454 |
| C30 | H32 | 1.090656 |
| C30 | H31 | 1.090184 |
| C34 | Ag57 | 2.376514 |
| C34 | C36 | 1.364414 |
| C34 | H35 | 1.088711 |
| C36 | Ag57 | 2.415263 |
| C36 | C37 | 1.508675 |
| C36 | C41 | 1.505065 |
| C37 | H39 | 1.092778 |
| C37 | H38 | 1.090701 |
| C37 | H40 | 1.089227 |
| C41 | H42 | 1.092983 |
| C41 | H44 | 1.089826 |
| C41 | H43 | 1.087703 |
| C45 | Ag57 | 2.355289 |
| C45 | C47 | 1.363487 |
| C45 | H46 | 1.087460 |
| C47 | C48 | 1.507961 |
| C47 | C52 | 1.502295 |
| C48 | H51 | 1.092668 |
| C48 | H49 | 1.090693 |
| C48 | H50 | 1.089409 |
| C52 | H53 | 1.093136 |
| C52 | H55 | 1.090116 |
| C52 | H54 | 1.086117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.38192901 | Eh |
| Nuclear Repulsion | 3015.89150005 | Eh |
| Electronic Energy | -4357.27342906 | Eh |
| One Electron Energy | -7862.75980940 | Eh |
| Two Electron Energy | 3505.48638034 | Eh |
| Potential Energy | -2586.70680829 | Eh |
| Kinetic Energy | 1245.32487928 | Eh |
| Virial Ratio | 2.07713413 | |
| Dispersion correction | -0.034505231 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.85455 | 182.83587 | 2.98133 |
| y | 1.05612 | -1.28779 | -0.23167 |
| z | -7.17474 | 6.57659 | -0.59815 |
| μ [Debye] | 7.75135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.38192901 | Eh |
| Final Single Point Energy | -1341.41666681 | |
| Nuclear Repulsion | 3015.89150005 | Eh |
| Zero point vibrational energy | 0.48168184 | Eh |
| Dispersion correction | -0.034505231 | Eh |
| Total enthalpy | -1340.90377107 | Eh |
| Final Gibbs free energy | -1340.99106882 | Eh |
Report data
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