GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_61 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255100 |
| 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 | 1.543476 |
| C1 | C2 | 1.440021 |
| C1 | O18 | 1.217888 |
| C2 | C3 | 1.449227 |
| C2 | C11 | 1.408627 |
| C3 | C4 | 1.525166 |
| C3 | O16 | 1.230035 |
| C4 | C7 | 1.546310 |
| C4 | C5 | 1.502744 |
| C4 | H10 | 1.098809 |
| C5 | C6 | 1.509502 |
| C5 | O17 | 1.218998 |
| C6 | C21 | 1.550727 |
| C6 | O19 | 1.408313 |
| C7 | C34 | 1.499836 |
| C7 | H9 | 1.089253 |
| C7 | H8 | 1.088037 |
| C11 | C12 | 1.485412 |
| C11 | O15 | 1.290201 |
| C12 | C24 | 1.547514 |
| C12 | H13 | 1.090659 |
| C12 | H14 | 1.086878 |
| O15 | H56 | 1.004548 |
| O17 | Ag57 | 2.297657 |
| O19 | Ag57 | 2.308698 |
| O19 | H20 | 0.981197 |
| C21 | C45 | 1.494940 |
| C21 | H22 | 1.095368 |
| C21 | H23 | 1.086898 |
| C24 | C26 | 1.525077 |
| C24 | C30 | 1.523952 |
| C24 | H25 | 1.093788 |
| C26 | H27 | 1.091922 |
| C26 | H28 | 1.090930 |
| C26 | H29 | 1.090828 |
| C30 | H33 | 1.092189 |
| C30 | H31 | 1.090573 |
| C30 | H32 | 1.090438 |
| C34 | C36 | 1.332341 |
| C34 | H35 | 1.086501 |
| C36 | C37 | 1.501384 |
| C36 | C41 | 1.501353 |
| C37 | H40 | 1.093684 |
| C37 | H38 | 1.092012 |
| C37 | H39 | 1.088858 |
| C41 | H44 | 1.093735 |
| C41 | H42 | 1.091951 |
| C41 | H43 | 1.087675 |
| C45 | C47 | 1.332774 |
| C45 | H46 | 1.085427 |
| C47 | C52 | 1.500973 |
| C47 | C48 | 1.500836 |
| C48 | H50 | 1.092697 |
| C48 | H51 | 1.092151 |
| C48 | H49 | 1.088469 |
| C52 | H54 | 1.092345 |
| C52 | H53 | 1.091397 |
| C52 | H55 | 1.088207 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35729690 | Eh |
| Nuclear Repulsion | 2953.63377459 | Eh |
| Electronic Energy | -4294.99107148 | Eh |
| One Electron Energy | -7739.90761652 | Eh |
| Two Electron Energy | 3444.91654503 | Eh |
| Potential Energy | -2587.08493930 | Eh |
| Kinetic Energy | 1245.72764241 | Eh |
| Virial Ratio | 2.07676610 | |
| Dispersion correction | -0.040069826 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -240.84877 | 242.58746 | 1.73869 |
| y | 169.01837 | -170.34086 | -1.32249 |
| z | 50.03006 | -49.86652 | 0.16353 |
| μ [Debye] | 5.56808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3572969 | Eh |
| Final Single Point Energy | -1341.40310962 | |
| Nuclear Repulsion | 2953.63377459 | Eh |
| Zero point vibrational energy | 0.48131218 | Eh |
| Dispersion correction | -0.040069826 | Eh |
| Total enthalpy | -1340.89034589 | Eh |
| Final Gibbs free energy | -1340.97908387 | Eh |
Report data
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