GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_75 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255092 |
| 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 | 1.554173 |
| C1 | C2 | 1.457430 |
| C1 | O18 | 1.214131 |
| C2 | C3 | 1.442054 |
| C2 | C11 | 1.413025 |
| C3 | C4 | 1.512640 |
| C3 | O16 | 1.236632 |
| C4 | C7 | 1.549818 |
| C4 | C5 | 1.511392 |
| C4 | H10 | 1.093345 |
| C5 | C6 | 1.536075 |
| C5 | O17 | 1.204376 |
| C6 | C21 | 1.530414 |
| C6 | O19 | 1.416015 |
| C7 | C34 | 1.518685 |
| C7 | H9 | 1.088907 |
| C7 | H8 | 1.088438 |
| C11 | C12 | 1.489641 |
| C11 | O15 | 1.290299 |
| C12 | C24 | 1.548177 |
| C12 | H13 | 1.090301 |
| C12 | H14 | 1.084620 |
| O15 | H56 | 1.012829 |
| O19 | H20 | 0.960629 |
| C21 | C45 | 1.512973 |
| C21 | H23 | 1.091644 |
| C21 | H22 | 1.086158 |
| C24 | C30 | 1.528392 |
| C24 | C26 | 1.525483 |
| C24 | H25 | 1.094113 |
| C26 | H27 | 1.092022 |
| C26 | H29 | 1.090280 |
| C26 | H28 | 1.089873 |
| C30 | H32 | 1.100121 |
| C30 | H31 | 1.090422 |
| C30 | H33 | 1.090417 |
| C34 | Ag57 | 2.407531 |
| C34 | C36 | 1.362108 |
| C34 | H35 | 1.088343 |
| C36 | C41 | 1.510362 |
| C36 | C37 | 1.500962 |
| C37 | H40 | 1.092753 |
| C37 | H39 | 1.090873 |
| C37 | H38 | 1.085939 |
| C41 | H42 | 1.092647 |
| C41 | H44 | 1.091949 |
| C41 | H43 | 1.090159 |
| C45 | Ag57 | 2.370612 |
| C45 | C47 | 1.363715 |
| C45 | H46 | 1.087247 |
| C47 | C48 | 1.508785 |
| C47 | C52 | 1.500204 |
| C48 | H51 | 1.092615 |
| C48 | H50 | 1.091190 |
| C48 | H49 | 1.089644 |
| C52 | H54 | 1.093247 |
| C52 | H53 | 1.090670 |
| C52 | H55 | 1.085105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.29798347 | Eh |
| Nuclear Repulsion | 3187.40286398 | Eh |
| Electronic Energy | -4528.70084745 | Eh |
| One Electron Energy | -8203.34102100 | Eh |
| Two Electron Energy | 3674.64017355 | Eh |
| Potential Energy | -2587.08080855 | Eh |
| Kinetic Energy | 1245.78282508 | Eh |
| Virial Ratio | 2.07667079 | |
| Dispersion correction | -0.041622157 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 78.51788 | -79.98768 | -1.46980 |
| y | 2.88834 | -3.36405 | -0.47570 |
| z | 16.63227 | -18.00261 | -1.37034 |
| μ [Debye] | 5.24894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.29798347 | Eh |
| Final Single Point Energy | -1341.40896775 | |
| Nuclear Repulsion | 3187.40286398 | Eh |
| Zero point vibrational energy | 0.48168512 | Eh |
| Dispersion correction | -0.041622157 | Eh |
| Total enthalpy | -1340.89631425 | Eh |
| Final Gibbs free energy | -1340.98256015 | Eh |
Report data
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