GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_73 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255094 |
| 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 | 1.541726 |
| C1 | C2 | 1.450632 |
| C1 | O18 | 1.222218 |
| C2 | C3 | 1.466506 |
| C2 | C11 | 1.396145 |
| C3 | C4 | 1.532488 |
| C3 | O16 | 1.211682 |
| C4 | C7 | 1.529356 |
| C4 | C5 | 1.509756 |
| C4 | H10 | 1.100237 |
| C5 | C6 | 1.524414 |
| C5 | O17 | 1.209210 |
| C6 | C21 | 1.559705 |
| C6 | O19 | 1.385949 |
| C7 | C34 | 1.507560 |
| C7 | H9 | 1.092176 |
| C7 | H8 | 1.087199 |
| C11 | C12 | 1.487497 |
| C11 | O15 | 1.298258 |
| C12 | C24 | 1.545865 |
| C12 | H14 | 1.091857 |
| C12 | H13 | 1.085978 |
| O15 | H56 | 0.997188 |
| O19 | H20 | 0.962244 |
| C21 | C45 | 1.505231 |
| C21 | H23 | 1.094521 |
| C21 | H22 | 1.090282 |
| C24 | C26 | 1.526240 |
| C24 | C30 | 1.524148 |
| C24 | H25 | 1.093135 |
| C26 | H28 | 1.092996 |
| C26 | H27 | 1.091399 |
| C26 | H29 | 1.090179 |
| C30 | H31 | 1.092428 |
| C30 | H33 | 1.090646 |
| C30 | H32 | 1.090227 |
| C34 | Ag57 | 2.323707 |
| C34 | C36 | 1.367744 |
| C34 | H35 | 1.087159 |
| C36 | Ag57 | 2.383950 |
| C36 | C41 | 1.508913 |
| C36 | C37 | 1.505260 |
| C37 | H38 | 1.093015 |
| C37 | H39 | 1.089895 |
| C37 | H40 | 1.087710 |
| C41 | H43 | 1.092924 |
| C41 | H44 | 1.090828 |
| C41 | H42 | 1.089276 |
| C45 | Ag57 | 2.318801 |
| C45 | C47 | 1.364655 |
| C45 | H46 | 1.086982 |
| C47 | Ag57 | 2.418656 |
| C47 | C52 | 1.506610 |
| C47 | C48 | 1.504589 |
| C48 | H50 | 1.093202 |
| C48 | H49 | 1.089848 |
| C48 | H51 | 1.088026 |
| C52 | H53 | 1.092651 |
| C52 | H54 | 1.090709 |
| C52 | H55 | 1.088901 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.20390994 | Eh |
| Nuclear Repulsion | 3223.75481952 | Eh |
| Electronic Energy | -4564.95872947 | Eh |
| One Electron Energy | -8274.38085964 | Eh |
| Two Electron Energy | 3709.42213017 | Eh |
| Potential Energy | -2587.44849471 | Eh |
| Kinetic Energy | 1246.24458476 | Eh |
| Virial Ratio | 2.07619638 | |
| Dispersion correction | -0.035378199 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 132.14809 | -134.88643 | -2.73834 |
| y | -74.53816 | 75.26017 | 0.72200 |
| z | 27.44511 | -26.53635 | 0.90876 |
| μ [Debye] | 7.55971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.20390994 | Eh |
| Final Single Point Energy | -1341.41565414 | |
| Nuclear Repulsion | 3223.75481952 | Eh |
| Zero point vibrational energy | 0.48144922 | Eh |
| Dispersion correction | -0.035378199 | Eh |
| Total enthalpy | -1340.90295562 | Eh |
| Final Gibbs free energy | -1340.99033203 | Eh |
Report data
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