GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_74 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255093 |
| 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 | 1.544157 |
| C1 | C2 | 1.453946 |
| C1 | O18 | 1.219851 |
| C2 | C3 | 1.467327 |
| C2 | C11 | 1.390781 |
| C3 | C4 | 1.536294 |
| C3 | O16 | 1.212159 |
| C4 | C7 | 1.535017 |
| C4 | C5 | 1.510788 |
| C4 | H10 | 1.099289 |
| C5 | C6 | 1.530726 |
| C5 | O17 | 1.205996 |
| C6 | C21 | 1.559736 |
| C6 | O19 | 1.383678 |
| C7 | C34 | 1.512493 |
| C7 | H8 | 1.090886 |
| C7 | H9 | 1.087614 |
| C11 | C12 | 1.487275 |
| C11 | O15 | 1.300639 |
| C12 | C24 | 1.545752 |
| C12 | H14 | 1.091739 |
| C12 | H13 | 1.086408 |
| O15 | H56 | 0.994053 |
| O19 | H20 | 0.962770 |
| C21 | C45 | 1.502388 |
| C21 | H23 | 1.094656 |
| C21 | H22 | 1.088824 |
| C24 | C26 | 1.526753 |
| C24 | C30 | 1.524061 |
| C24 | H25 | 1.092983 |
| C26 | H28 | 1.093108 |
| C26 | H27 | 1.091830 |
| C26 | H29 | 1.090163 |
| C30 | H31 | 1.092522 |
| C30 | H33 | 1.090613 |
| C30 | H32 | 1.090187 |
| C34 | Ag57 | 2.301559 |
| C34 | C36 | 1.367322 |
| C34 | H35 | 1.087827 |
| C36 | Ag57 | 2.411897 |
| C36 | C41 | 1.508500 |
| C36 | C37 | 1.502559 |
| C37 | H39 | 1.093359 |
| C37 | H38 | 1.090226 |
| C37 | H40 | 1.087372 |
| C41 | H44 | 1.092884 |
| C41 | H43 | 1.090844 |
| C41 | H42 | 1.089427 |
| C45 | Ag57 | 2.317289 |
| C45 | C47 | 1.366125 |
| C45 | H46 | 1.087486 |
| C47 | Ag57 | 2.396835 |
| C47 | C52 | 1.506895 |
| C47 | C48 | 1.505527 |
| C48 | H50 | 1.093291 |
| C48 | H49 | 1.089782 |
| C48 | H51 | 1.088292 |
| C52 | H53 | 1.092744 |
| C52 | H54 | 1.090685 |
| C52 | H55 | 1.088876 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.27290248 | Eh |
| Nuclear Repulsion | 3199.63351773 | Eh |
| Electronic Energy | -4540.90642021 | Eh |
| One Electron Energy | -8226.82370196 | Eh |
| Two Electron Energy | 3685.91728176 | Eh |
| Potential Energy | -2587.22575297 | Eh |
| Kinetic Energy | 1245.95285049 | Eh |
| Virial Ratio | 2.07650374 | |
| Dispersion correction | -0.036443931 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 131.02942 | -133.59093 | -2.56151 |
| y | -60.73330 | 61.14569 | 0.41238 |
| z | 19.57335 | -18.32124 | 1.25211 |
| μ [Debye] | 7.32248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.27290248 | Eh |
| Final Single Point Energy | -1341.4108104 | |
| Nuclear Repulsion | 3199.63351773 | Eh |
| Zero point vibrational energy | 0.48159858 | Eh |
| Dispersion correction | -0.036443931 | Eh |
| Total enthalpy | -1340.8979263 | Eh |
| Final Gibbs free energy | -1340.98532382 | Eh |
Report data
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