GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_32 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255108 |
| 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 | 1.532160 |
| C1 | C2 | 1.432074 |
| C1 | O18 | 1.236939 |
| C2 | C3 | 1.461415 |
| C2 | C11 | 1.420741 |
| C3 | C4 | 1.515185 |
| C3 | O16 | 1.230694 |
| C4 | C7 | 1.562280 |
| C4 | C5 | 1.496553 |
| C4 | H10 | 1.093316 |
| C5 | C6 | 1.521280 |
| C5 | O17 | 1.205645 |
| C6 | C21 | 1.556638 |
| C6 | O19 | 1.406508 |
| C7 | C34 | 1.501231 |
| C7 | H8 | 1.091798 |
| C7 | H9 | 1.089585 |
| C11 | C12 | 1.485472 |
| C11 | O15 | 1.283531 |
| C12 | C24 | 1.547551 |
| C12 | H14 | 1.090590 |
| C12 | H13 | 1.087601 |
| O15 | H56 | 1.018121 |
| O18 | Ag57 | 2.250532 |
| O19 | Ag57 | 2.315947 |
| O19 | H20 | 0.974197 |
| C21 | C45 | 1.496968 |
| C21 | H22 | 1.091253 |
| C21 | H23 | 1.090989 |
| C24 | C30 | 1.525022 |
| C24 | C26 | 1.524452 |
| C24 | H25 | 1.092992 |
| C26 | H27 | 1.092017 |
| C26 | H28 | 1.091513 |
| C26 | H29 | 1.090143 |
| C30 | H31 | 1.091834 |
| C30 | H33 | 1.090790 |
| C30 | H32 | 1.090040 |
| C34 | C36 | 1.331790 |
| C34 | H35 | 1.083033 |
| C36 | C37 | 1.501287 |
| C36 | C41 | 1.500786 |
| C37 | H39 | 1.092457 |
| C37 | H40 | 1.092271 |
| C37 | H38 | 1.088448 |
| C41 | H42 | 1.092467 |
| C41 | H44 | 1.092462 |
| C41 | H43 | 1.088508 |
| C45 | C47 | 1.332197 |
| C45 | H46 | 1.085589 |
| C47 | C48 | 1.500510 |
| C47 | C52 | 1.500416 |
| C48 | H49 | 1.092751 |
| C48 | H51 | 1.091547 |
| C48 | H50 | 1.088391 |
| C52 | H55 | 1.092335 |
| C52 | H53 | 1.092136 |
| C52 | H54 | 1.088334 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35544235 | Eh |
| Nuclear Repulsion | 2863.74682854 | Eh |
| Electronic Energy | -4205.10227088 | Eh |
| One Electron Energy | -7560.14646577 | Eh |
| Two Electron Energy | 3355.04419489 | Eh |
| Potential Energy | -2587.08979770 | Eh |
| Kinetic Energy | 1245.73435535 | Eh |
| Virial Ratio | 2.07675881 | |
| Dispersion correction | -0.033835892 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -229.65903 | 231.70548 | 2.04645 |
| y | -91.15024 | 92.12596 | 0.97572 |
| z | 52.28040 | -52.40716 | -0.12676 |
| μ [Debye] | 5.77164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35544235 | Eh |
| Final Single Point Energy | -1341.3954749 | |
| Nuclear Repulsion | 2863.74682854 | Eh |
| Zero point vibrational energy | 0.48069563 | Eh |
| Dispersion correction | -0.033835892 | Eh |
| Total enthalpy | -1340.88301337 | Eh |
| Final Gibbs free energy | -1340.97302464 | Eh |
Report data
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