GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_71 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255290 |
| 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 | 1.544214 |
| C1 | C2 | 1.436407 |
| C1 | O18 | 1.233154 |
| C2 | C3 | 1.472099 |
| C2 | C11 | 1.411678 |
| C3 | C4 | 1.542972 |
| C3 | O16 | 1.208499 |
| C4 | C7 | 1.550593 |
| C4 | C5 | 1.502910 |
| C4 | H10 | 1.090719 |
| C5 | C6 | 1.529134 |
| C5 | O17 | 1.205244 |
| C6 | C21 | 1.525890 |
| C6 | O19 | 1.426810 |
| C7 | C34 | 1.518332 |
| C7 | H9 | 1.092166 |
| C7 | H8 | 1.086422 |
| C11 | C12 | 1.489846 |
| C11 | O15 | 1.292200 |
| C12 | C24 | 1.530729 |
| C12 | H14 | 1.096306 |
| C12 | H13 | 1.089954 |
| O15 | H56 | 1.000123 |
| O19 | H20 | 0.960267 |
| C21 | C45 | 1.515102 |
| C21 | H22 | 1.089540 |
| C21 | H23 | 1.089368 |
| C24 | C26 | 1.526828 |
| C24 | C30 | 1.525953 |
| C24 | H25 | 1.091842 |
| C26 | H29 | 1.092981 |
| C26 | H27 | 1.090721 |
| C26 | H28 | 1.089974 |
| C30 | H33 | 1.092658 |
| C30 | H32 | 1.091100 |
| C30 | H31 | 1.089993 |
| C34 | Ag57 | 2.330477 |
| C34 | C36 | 1.364838 |
| C34 | H35 | 1.089379 |
| C36 | C37 | 1.508894 |
| C36 | C41 | 1.500289 |
| C37 | H38 | 1.092782 |
| C37 | H39 | 1.090558 |
| C37 | H40 | 1.089314 |
| C41 | H44 | 1.093554 |
| C41 | H42 | 1.089716 |
| C41 | H43 | 1.084525 |
| C45 | Ag57 | 2.366931 |
| C45 | C47 | 1.361711 |
| C45 | H46 | 1.086310 |
| C47 | C48 | 1.508614 |
| C47 | C52 | 1.502817 |
| C48 | H49 | 1.092616 |
| C48 | H51 | 1.090806 |
| C48 | H50 | 1.089210 |
| C52 | H55 | 1.092725 |
| C52 | H53 | 1.090486 |
| C52 | H54 | 1.085878 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.28339658 | Eh |
| Nuclear Repulsion | 3105.82654447 | Eh |
| Electronic Energy | -4447.10994105 | Eh |
| One Electron Energy | -8040.60827639 | Eh |
| Two Electron Energy | 3593.49833534 | Eh |
| Potential Energy | -2587.22840332 | Eh |
| Kinetic Energy | 1245.94500674 | Eh |
| Virial Ratio | 2.07651894 | |
| Dispersion correction | -0.034481489 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.25075 | 182.12017 | 2.86942 |
| y | 40.40296 | -41.10312 | -0.70016 |
| z | -44.97010 | 45.21104 | 0.24093 |
| μ [Debye] | 7.53240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.28339658 | Eh |
| Final Single Point Energy | -1341.40591666 | |
| Nuclear Repulsion | 3105.82654447 | Eh |
| Zero point vibrational energy | 0.48134555 | Eh |
| Dispersion correction | -0.034481489 | Eh |
| Total enthalpy | -1340.89317847 | Eh |
| Final Gibbs free energy | -1340.98107886 | Eh |
Report data
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