GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255152 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.531365 |
| C1 | C2 | 1.444241 |
| C1 | O18 | 1.227989 |
| C2 | C3 | 1.462252 |
| C2 | C11 | 1.402421 |
| C3 | C4 | 1.530308 |
| C3 | O16 | 1.216350 |
| C4 | C7 | 1.531184 |
| C4 | C5 | 1.511886 |
| C4 | H10 | 1.099630 |
| C5 | C6 | 1.534505 |
| C5 | O17 | 1.204548 |
| C6 | C21 | 1.556692 |
| C6 | O19 | 1.395496 |
| C7 | C34 | 1.512430 |
| C7 | H8 | 1.091033 |
| C7 | H9 | 1.087157 |
| C11 | C12 | 1.490420 |
| C11 | O15 | 1.293836 |
| C12 | C24 | 1.552612 |
| C12 | H13 | 1.090344 |
| C12 | H14 | 1.085295 |
| O15 | H56 | 1.006308 |
| O19 | H20 | 0.961970 |
| C21 | C45 | 1.507757 |
| C21 | H22 | 1.094218 |
| C21 | H23 | 1.089800 |
| C24 | C26 | 1.525859 |
| C24 | C30 | 1.524848 |
| C24 | H25 | 1.092934 |
| C26 | H27 | 1.093863 |
| C26 | H28 | 1.090886 |
| C26 | H29 | 1.089878 |
| C30 | H31 | 1.091703 |
| C30 | H33 | 1.090137 |
| C30 | H32 | 1.090119 |
| C34 | Ag57 | 2.314354 |
| C34 | C36 | 1.365456 |
| C34 | H35 | 1.087265 |
| C36 | Ag57 | 2.447540 |
| C36 | C41 | 1.508219 |
| C36 | C37 | 1.501937 |
| C37 | H39 | 1.093224 |
| C37 | H38 | 1.090125 |
| C37 | H40 | 1.086043 |
| C41 | H44 | 1.092780 |
| C41 | H43 | 1.090858 |
| C41 | H42 | 1.089367 |
| C45 | Ag57 | 2.346098 |
| C45 | C47 | 1.366523 |
| C45 | H46 | 1.087937 |
| C47 | Ag57 | 2.397555 |
| C47 | C52 | 1.508264 |
| C47 | C48 | 1.503794 |
| C48 | H49 | 1.093227 |
| C48 | H50 | 1.089781 |
| C48 | H51 | 1.087387 |
| C52 | H54 | 1.092877 |
| C52 | H53 | 1.090832 |
| C52 | H55 | 1.089282 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.33422210 | Eh |
| Nuclear Repulsion | 3089.96381298 | Eh |
| Electronic Energy | -4431.29803508 | Eh |
| One Electron Energy | -8009.75435337 | Eh |
| Two Electron Energy | 3578.45631829 | Eh |
| Potential Energy | -2586.77732071 | Eh |
| Kinetic Energy | 1245.44309861 | Eh |
| Virial Ratio | 2.07699358 | |
| Dispersion correction | -0.037042423 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 112.86302 | -115.13821 | -2.27519 |
| y | -63.63321 | 64.01118 | 0.37797 |
| z | -34.25790 | 35.78891 | 1.53101 |
| μ [Debye] | 7.03641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3342221 | Eh |
| Nuclear Repulsion | 3089.96381298 | Eh |
| Zero point vibrational energy | 0.48165959 | Eh |
| Dispersion correction | -0.037042423 | Eh |
Report data
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