GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255097 |
| 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 | 1.540089 |
| C1 | C2 | 1.461811 |
| C1 | O18 | 1.211354 |
| C2 | C3 | 1.443947 |
| C2 | C11 | 1.401107 |
| C3 | C4 | 1.528164 |
| C3 | O16 | 1.235079 |
| C4 | C7 | 1.533504 |
| C4 | C5 | 1.519001 |
| C4 | H10 | 1.100326 |
| C5 | C6 | 1.532244 |
| C5 | O17 | 1.200540 |
| C6 | C21 | 1.556888 |
| C6 | O19 | 1.390949 |
| C7 | C34 | 1.515045 |
| C7 | H8 | 1.090585 |
| C7 | H9 | 1.087199 |
| C11 | C12 | 1.491212 |
| C11 | O15 | 1.298374 |
| C12 | C24 | 1.551667 |
| C12 | H13 | 1.090729 |
| C12 | H14 | 1.085341 |
| O15 | H56 | 0.995949 |
| O19 | H20 | 0.967229 |
| C21 | C45 | 1.507860 |
| C21 | H22 | 1.094833 |
| C21 | H23 | 1.088575 |
| C24 | C30 | 1.524948 |
| C24 | C26 | 1.524706 |
| C24 | H25 | 1.092560 |
| C26 | H27 | 1.093199 |
| C26 | H29 | 1.090312 |
| C26 | H28 | 1.089233 |
| C30 | H31 | 1.093412 |
| C30 | H32 | 1.090170 |
| C30 | H33 | 1.089868 |
| C34 | Ag57 | 2.305828 |
| C34 | C36 | 1.366119 |
| C34 | H35 | 1.086780 |
| C36 | Ag57 | 2.450711 |
| C36 | C41 | 1.508470 |
| C36 | C37 | 1.501424 |
| C37 | H39 | 1.093238 |
| C37 | H38 | 1.090323 |
| C37 | H40 | 1.085839 |
| C41 | H44 | 1.092740 |
| C41 | H43 | 1.090869 |
| C41 | H42 | 1.089372 |
| C45 | Ag57 | 2.338072 |
| C45 | C47 | 1.367422 |
| C45 | H46 | 1.087138 |
| C47 | Ag57 | 2.390782 |
| C47 | C52 | 1.508542 |
| C47 | C48 | 1.503364 |
| C48 | H49 | 1.093271 |
| C48 | H50 | 1.089780 |
| C48 | H51 | 1.087414 |
| C52 | H54 | 1.092951 |
| C52 | H53 | 1.090748 |
| C52 | H55 | 1.089514 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.33743245 | Eh |
| Nuclear Repulsion | 3185.27541857 | Eh |
| Electronic Energy | -4526.61285102 | Eh |
| One Electron Energy | -8199.62966411 | Eh |
| Two Electron Energy | 3673.01681309 | Eh |
| Potential Energy | -2586.86681265 | Eh |
| Kinetic Energy | 1245.52938020 | Eh |
| Virial Ratio | 2.07692155 | |
| Dispersion correction | -0.038545565 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 120.91303 | -122.13405 | -1.22102 |
| y | -21.53297 | 21.86194 | 0.32897 |
| z | -21.85330 | 23.86464 | 2.01135 |
| μ [Debye] | 6.03891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.33743245 | Eh |
| Final Single Point Energy | -1341.41385088 | |
| Nuclear Repulsion | 3185.27541857 | Eh |
| Zero point vibrational energy | 0.48230877 | Eh |
| Dispersion correction | -0.038545565 | Eh |
| Total enthalpy | -1340.90077178 | Eh |
| Final Gibbs free energy | -1340.98676394 | Eh |
Report data
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