GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_45 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255333 |
| Program: | Orca 5.0.1 - 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 | 1.536721 |
| C1 | C2 | 1.432115 |
| C1 | O18 | 1.237260 |
| C2 | C3 | 1.460434 |
| C2 | C11 | 1.423569 |
| C3 | C4 | 1.523595 |
| C3 | O16 | 1.229351 |
| C4 | C7 | 1.528925 |
| C4 | C5 | 1.496452 |
| C4 | H10 | 1.098756 |
| C5 | C6 | 1.521213 |
| C5 | O17 | 1.202857 |
| C6 | C21 | 1.550810 |
| C6 | O19 | 1.408130 |
| C7 | C34 | 1.507049 |
| C7 | H8 | 1.090131 |
| C7 | H9 | 1.088113 |
| C11 | C12 | 1.491138 |
| C11 | O15 | 1.281219 |
| C12 | C24 | 1.530227 |
| C12 | H13 | 1.096252 |
| C12 | H14 | 1.091041 |
| O15 | H56 | 1.018603 |
| O18 | Ag57 | 2.253671 |
| O19 | Ag57 | 2.319936 |
| O19 | H20 | 0.974796 |
| C21 | C45 | 1.498455 |
| C21 | H22 | 1.092176 |
| C21 | H23 | 1.090615 |
| C24 | C30 | 1.526814 |
| C24 | C26 | 1.526166 |
| C24 | H25 | 1.091678 |
| C26 | H29 | 1.093035 |
| C26 | H27 | 1.091256 |
| C26 | H28 | 1.089702 |
| C30 | H31 | 1.093159 |
| C30 | H33 | 1.090296 |
| C30 | H32 | 1.089732 |
| C34 | C36 | 1.331770 |
| C34 | H35 | 1.083840 |
| C36 | C41 | 1.502504 |
| C36 | C37 | 1.501128 |
| C37 | H39 | 1.093261 |
| C37 | H38 | 1.092369 |
| C37 | H40 | 1.088731 |
| C41 | H44 | 1.093869 |
| C41 | H43 | 1.091796 |
| C41 | H42 | 1.089115 |
| C45 | C47 | 1.331729 |
| C45 | H46 | 1.087591 |
| C47 | C52 | 1.500491 |
| C47 | C48 | 1.500047 |
| C48 | H51 | 1.092382 |
| C48 | H50 | 1.091663 |
| C48 | H49 | 1.088102 |
| C52 | H55 | 1.092207 |
| C52 | H53 | 1.092162 |
| C52 | H54 | 1.088592 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35996827 | Eh |
| Nuclear Repulsion | 2845.37880332 | Eh |
| Electronic Energy | -4186.73877159 | Eh |
| One Electron Energy | -7523.52891931 | Eh |
| Two Electron Energy | 3336.79014772 | Eh |
| Potential Energy | -2587.09646281 | Eh |
| Kinetic Energy | 1245.73649453 | Eh |
| Virial Ratio | 2.07676059 | |
| Dispersion correction | -0.033367501 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -158.18237 | 159.63422 | 1.45185 |
| y | -192.20067 | 193.92727 | 1.72660 |
| z | 60.44878 | -60.03748 | 0.41130 |
| μ [Debye] | 5.82853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35996827 | Eh |
| Final Single Point Energy | -1341.39848198 | |
| Nuclear Repulsion | 2845.37880332 | Eh |
| Zero point vibrational energy | 0.48040187 | Eh |
| Dispersion correction | -0.033367501 | Eh |
| Total enthalpy | -1340.88644322 | Eh |
| Final Gibbs free energy | -1340.97584602 | Eh |
Report data
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