GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255087 |
| 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 | 1.538446 |
| C1 | C2 | 1.456826 |
| C1 | O18 | 1.213450 |
| C2 | C3 | 1.441517 |
| C2 | C11 | 1.404899 |
| C3 | C4 | 1.527374 |
| C3 | O16 | 1.235712 |
| C4 | C7 | 1.533737 |
| C4 | C5 | 1.519286 |
| C4 | H10 | 1.100148 |
| C5 | C6 | 1.532053 |
| C5 | O17 | 1.200865 |
| C6 | C21 | 1.555487 |
| C6 | O19 | 1.393306 |
| C7 | C34 | 1.515329 |
| C7 | H8 | 1.090418 |
| C7 | H9 | 1.087147 |
| C11 | C12 | 1.483343 |
| C11 | O15 | 1.296462 |
| C12 | C24 | 1.549017 |
| C12 | H14 | 1.091141 |
| C12 | H13 | 1.088553 |
| O15 | H56 | 0.997551 |
| O19 | H20 | 0.966446 |
| C21 | C45 | 1.507686 |
| C21 | H22 | 1.094612 |
| C21 | H23 | 1.088377 |
| C24 | C30 | 1.524618 |
| C24 | C26 | 1.524187 |
| C24 | H25 | 1.092046 |
| C26 | H27 | 1.092479 |
| C26 | H28 | 1.090590 |
| C26 | H29 | 1.089993 |
| C30 | H31 | 1.092195 |
| C30 | H33 | 1.091084 |
| C30 | H32 | 1.090004 |
| C34 | Ag57 | 2.308756 |
| C34 | C36 | 1.366046 |
| C34 | H35 | 1.086926 |
| C36 | Ag57 | 2.456581 |
| C36 | C41 | 1.508720 |
| C36 | C37 | 1.500921 |
| C37 | H39 | 1.093222 |
| C37 | H38 | 1.090403 |
| C37 | H40 | 1.085583 |
| C41 | H44 | 1.092721 |
| C41 | H43 | 1.090890 |
| C41 | H42 | 1.089442 |
| C45 | Ag57 | 2.346385 |
| C45 | C47 | 1.367694 |
| C45 | H46 | 1.087610 |
| C47 | Ag57 | 2.387534 |
| C47 | C52 | 1.508254 |
| C47 | C48 | 1.504014 |
| C48 | H49 | 1.093230 |
| C48 | H50 | 1.089825 |
| C48 | H51 | 1.087467 |
| C52 | H54 | 1.092913 |
| C52 | H53 | 1.090759 |
| C52 | H55 | 1.089329 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.34721786 | Eh |
| Nuclear Repulsion | 3097.71858007 | Eh |
| Electronic Energy | -4439.06579793 | Eh |
| One Electron Energy | -8024.96771379 | Eh |
| Two Electron Energy | 3585.90191586 | Eh |
| Potential Energy | -2586.82322825 | Eh |
| Kinetic Energy | 1245.47601040 | Eh |
| Virial Ratio | 2.07697556 | |
| Dispersion correction | -0.035885060 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 130.15512 | -131.57774 | -1.42261 |
| y | -43.24226 | 43.61078 | 0.36852 |
| z | -49.96587 | 52.04801 | 2.08214 |
| μ [Debye] | 6.47781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.34721786 | Eh |
| Final Single Point Energy | -1341.41571659 | |
| Nuclear Repulsion | 3097.71858007 | Eh |
| Zero point vibrational energy | 0.48190355 | Eh |
| Dispersion correction | -0.035885060 | Eh |
| Total enthalpy | -1340.90283619 | Eh |
| Final Gibbs free energy | -1340.98949931 | Eh |
Report data
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