GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_36 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255105 |
| 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 | 1.552489 |
| C1 | C2 | 1.452261 |
| C1 | O18 | 1.216508 |
| C2 | C3 | 1.444343 |
| C2 | C11 | 1.403243 |
| C3 | C4 | 1.514827 |
| C3 | O16 | 1.231500 |
| C4 | C7 | 1.551078 |
| C4 | C5 | 1.513280 |
| C4 | H10 | 1.090801 |
| C5 | C6 | 1.536216 |
| C5 | O17 | 1.204470 |
| C6 | C21 | 1.530980 |
| C6 | O19 | 1.417664 |
| C7 | C34 | 1.510614 |
| C7 | H9 | 1.093303 |
| C7 | H8 | 1.088292 |
| C11 | C12 | 1.485743 |
| C11 | O15 | 1.293236 |
| C12 | C24 | 1.546267 |
| C12 | H13 | 1.090707 |
| C12 | H14 | 1.088373 |
| O15 | H56 | 1.004540 |
| O19 | H20 | 0.960573 |
| C21 | C45 | 1.513387 |
| C21 | H23 | 1.092343 |
| C21 | H22 | 1.086887 |
| C24 | C26 | 1.525412 |
| C24 | C30 | 1.524140 |
| C24 | H25 | 1.094061 |
| C26 | H28 | 1.092061 |
| C26 | H27 | 1.091639 |
| C26 | H29 | 1.090871 |
| C30 | H33 | 1.092029 |
| C30 | H32 | 1.090639 |
| C30 | H31 | 1.090540 |
| C34 | Ag57 | 2.356915 |
| C34 | C36 | 1.366070 |
| C34 | H35 | 1.088104 |
| C36 | Ag57 | 2.399803 |
| C36 | C41 | 1.508590 |
| C36 | C37 | 1.503975 |
| C37 | H39 | 1.093134 |
| C37 | H40 | 1.089889 |
| C37 | H38 | 1.087554 |
| C41 | H44 | 1.092862 |
| C41 | H42 | 1.090823 |
| C41 | H43 | 1.089659 |
| C45 | Ag57 | 2.320180 |
| C45 | C47 | 1.365518 |
| C45 | H46 | 1.087142 |
| C47 | C48 | 1.508468 |
| C47 | C52 | 1.500222 |
| C48 | H51 | 1.092704 |
| C48 | H50 | 1.090956 |
| C48 | H49 | 1.089465 |
| C52 | H54 | 1.093287 |
| C52 | H53 | 1.090376 |
| C52 | H55 | 1.085018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35966434 | Eh |
| Nuclear Repulsion | 3068.38128130 | Eh |
| Electronic Energy | -4409.74094565 | Eh |
| One Electron Energy | -7967.65364379 | Eh |
| Two Electron Energy | 3557.91269814 | Eh |
| Potential Energy | -2586.95458410 | Eh |
| Kinetic Energy | 1245.59491976 | Eh |
| Virial Ratio | 2.07688274 | |
| Dispersion correction | -0.038331819 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 98.90944 | -100.85819 | -1.94874 |
| y | 0.89756 | -1.28848 | -0.39092 |
| z | 25.41338 | -26.83986 | -1.42647 |
| μ [Debye] | 6.21845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35966434 | Eh |
| Final Single Point Energy | -1341.41383595 | |
| Nuclear Repulsion | 3068.3812813 | Eh |
| Zero point vibrational energy | 0.48172856 | Eh |
| Dispersion correction | -0.038331819 | Eh |
| Total enthalpy | -1340.90096074 | Eh |
| Final Gibbs free energy | -1340.98797398 | Eh |
Report data
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