GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_70 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255291 |
| 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 | 1.561113 |
| C1 | C2 | 1.465670 |
| C1 | O18 | 1.207532 |
| C2 | C3 | 1.453348 |
| C2 | C11 | 1.407010 |
| C3 | C4 | 1.525194 |
| C3 | O16 | 1.231374 |
| C4 | C7 | 1.546803 |
| C4 | C5 | 1.501405 |
| C4 | H10 | 1.092760 |
| C5 | C6 | 1.524524 |
| C5 | O17 | 1.206580 |
| C6 | C21 | 1.522494 |
| C6 | O19 | 1.425143 |
| C7 | C34 | 1.507089 |
| C7 | H9 | 1.092431 |
| C7 | H8 | 1.085812 |
| C11 | C12 | 1.487228 |
| C11 | O15 | 1.294026 |
| C12 | C24 | 1.547704 |
| C12 | H13 | 1.091816 |
| C12 | H14 | 1.085007 |
| O15 | H56 | 1.002461 |
| O19 | H20 | 0.959605 |
| C21 | C45 | 1.512569 |
| C21 | H23 | 1.091850 |
| C21 | H22 | 1.086944 |
| C24 | C30 | 1.525319 |
| C24 | C26 | 1.524234 |
| C24 | H25 | 1.093331 |
| C26 | H29 | 1.092309 |
| C26 | H27 | 1.090783 |
| C26 | H28 | 1.090168 |
| C30 | H32 | 1.092154 |
| C30 | H33 | 1.091089 |
| C30 | H31 | 1.090036 |
| C34 | Ag57 | 2.377615 |
| C34 | C36 | 1.364370 |
| C34 | H35 | 1.088709 |
| C36 | Ag57 | 2.417149 |
| C36 | C37 | 1.508647 |
| C36 | C41 | 1.505037 |
| C37 | H39 | 1.092767 |
| C37 | H38 | 1.090744 |
| C37 | H40 | 1.089238 |
| C41 | H42 | 1.092964 |
| C41 | H44 | 1.089825 |
| C41 | H43 | 1.087671 |
| C45 | Ag57 | 2.354749 |
| C45 | C47 | 1.363652 |
| C45 | H46 | 1.087496 |
| C47 | C48 | 1.508032 |
| C47 | C52 | 1.502233 |
| C48 | H51 | 1.092649 |
| C48 | H49 | 1.090616 |
| C48 | H50 | 1.089432 |
| C52 | H53 | 1.093126 |
| C52 | H55 | 1.090201 |
| C52 | H54 | 1.086086 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.32514426 | Eh |
| Nuclear Repulsion | 3081.79184026 | Eh |
| Electronic Energy | -4423.11698452 | Eh |
| One Electron Energy | -7993.19206756 | Eh |
| Two Electron Energy | 3570.07508304 | Eh |
| Potential Energy | -2587.04021636 | Eh |
| Kinetic Energy | 1245.71507211 | Eh |
| Virial Ratio | 2.07675116 | |
| Dispersion correction | -0.034664620 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -180.04955 | 182.99346 | 2.94392 |
| y | -12.42402 | 12.40638 | -0.01764 |
| z | -6.08597 | 5.34745 | -0.73852 |
| μ [Debye] | 7.71483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.32514426 | Eh |
| Final Single Point Energy | -1341.41568976 | |
| Nuclear Repulsion | 3081.79184026 | Eh |
| Zero point vibrational energy | 0.48163089 | Eh |
| Dispersion correction | -0.034664620 | Eh |
| Total enthalpy | -1340.90275633 | Eh |
| Final Gibbs free energy | -1340.99030413 | Eh |
Report data
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