GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255113 |
| 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 | 1.536597 |
| C1 | C2 | 1.459153 |
| C1 | O18 | 1.212615 |
| C2 | C3 | 1.440336 |
| C2 | C11 | 1.403301 |
| C3 | C4 | 1.527985 |
| C3 | O16 | 1.236050 |
| C4 | C7 | 1.534010 |
| C4 | C5 | 1.518758 |
| C4 | H10 | 1.100361 |
| C5 | C6 | 1.532218 |
| C5 | O17 | 1.201191 |
| C6 | C21 | 1.555305 |
| C6 | O19 | 1.393310 |
| C7 | C34 | 1.515736 |
| C7 | H8 | 1.090275 |
| C7 | H9 | 1.087062 |
| C11 | C12 | 1.487830 |
| C11 | O15 | 1.294902 |
| C12 | C24 | 1.545229 |
| C12 | H13 | 1.090427 |
| C12 | H14 | 1.087343 |
| O15 | H56 | 0.999404 |
| O19 | H20 | 0.966514 |
| C21 | C45 | 1.507751 |
| C21 | H22 | 1.094735 |
| C21 | H23 | 1.088380 |
| C24 | C26 | 1.525782 |
| C24 | C30 | 1.524272 |
| C24 | H25 | 1.094249 |
| C26 | H28 | 1.093435 |
| C26 | H27 | 1.091592 |
| C26 | H29 | 1.090701 |
| C30 | H31 | 1.091937 |
| C30 | H32 | 1.090326 |
| C30 | H33 | 1.090135 |
| C34 | Ag57 | 2.310968 |
| C34 | C36 | 1.366132 |
| C34 | H35 | 1.087014 |
| C36 | Ag57 | 2.457828 |
| C36 | C41 | 1.508822 |
| C36 | C37 | 1.500872 |
| C37 | H39 | 1.093243 |
| C37 | H38 | 1.090394 |
| C37 | H40 | 1.085588 |
| C41 | H44 | 1.092727 |
| C41 | H43 | 1.090869 |
| C41 | H42 | 1.089479 |
| C45 | Ag57 | 2.345175 |
| C45 | C47 | 1.367450 |
| C45 | H46 | 1.087392 |
| C47 | Ag57 | 2.392136 |
| C47 | C52 | 1.508072 |
| C47 | C48 | 1.503811 |
| C48 | H49 | 1.093263 |
| C48 | H50 | 1.089849 |
| C48 | H51 | 1.087506 |
| C52 | H54 | 1.092947 |
| C52 | H53 | 1.090702 |
| C52 | H55 | 1.089350 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37861976 | Eh |
| Nuclear Repulsion | 3127.34458992 | Eh |
| Electronic Energy | -4468.72320969 | Eh |
| One Electron Energy | -8084.06754515 | Eh |
| Two Electron Energy | 3615.34433546 | Eh |
| Potential Energy | -2586.66442168 | Eh |
| Kinetic Energy | 1245.28580191 | Eh |
| Virial Ratio | 2.07716527 | |
| Dispersion correction | -0.038238911 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 116.69574 | -117.98423 | -1.28850 |
| y | -21.16330 | 21.58847 | 0.42517 |
| z | -22.20239 | 24.19301 | 1.99062 |
| μ [Debye] | 6.12334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.37861976 | Eh |
| Final Single Point Energy | -1341.41685628 | |
| Nuclear Repulsion | 3127.34458992 | Eh |
| Zero point vibrational energy | 0.48190615 | Eh |
| Dispersion correction | -0.038238911 | Eh |
| Total enthalpy | -1340.90405991 | Eh |
| Final Gibbs free energy | -1340.99030447 | Eh |
Report data
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