GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255370 |
| Program: | Orca 5.0.1 - 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 | 1.544477 |
| C1 | C2 | 1.434234 |
| C1 | O18 | 1.221236 |
| C2 | C3 | 1.448175 |
| C2 | C11 | 1.405313 |
| C3 | C4 | 1.519437 |
| C3 | O16 | 1.231011 |
| C4 | C7 | 1.554660 |
| C4 | C5 | 1.500597 |
| C4 | H10 | 1.093234 |
| C5 | C6 | 1.509848 |
| C5 | O17 | 1.219206 |
| C6 | C21 | 1.563607 |
| C6 | O19 | 1.410136 |
| C7 | C34 | 1.500850 |
| C7 | H9 | 1.089950 |
| C7 | H8 | 1.086838 |
| C11 | C12 | 1.483548 |
| C11 | O15 | 1.292294 |
| C12 | C24 | 1.547571 |
| C12 | H14 | 1.090785 |
| C12 | H13 | 1.088641 |
| O15 | H56 | 1.007117 |
| O17 | Ag57 | 2.294020 |
| O19 | Ag57 | 2.307810 |
| O19 | H20 | 0.981131 |
| C21 | C45 | 1.497420 |
| C21 | H23 | 1.092646 |
| C21 | H22 | 1.089702 |
| C24 | C30 | 1.524556 |
| C24 | C26 | 1.523917 |
| C24 | H25 | 1.093428 |
| C26 | H27 | 1.092331 |
| C26 | H28 | 1.090555 |
| C26 | H29 | 1.090219 |
| C30 | H31 | 1.091933 |
| C30 | H33 | 1.091018 |
| C30 | H32 | 1.090522 |
| C34 | C36 | 1.332689 |
| C34 | H35 | 1.088321 |
| C36 | C41 | 1.501225 |
| C36 | C37 | 1.500498 |
| C37 | H38 | 1.092601 |
| C37 | H40 | 1.091954 |
| C37 | H39 | 1.086702 |
| C41 | H42 | 1.092734 |
| C41 | H44 | 1.092105 |
| C41 | H43 | 1.089044 |
| C45 | C47 | 1.333665 |
| C45 | H46 | 1.086143 |
| C47 | C52 | 1.499359 |
| C47 | C48 | 1.499076 |
| C48 | H49 | 1.092806 |
| C48 | H51 | 1.091709 |
| C48 | H50 | 1.088420 |
| C52 | H55 | 1.092714 |
| C52 | H53 | 1.091900 |
| C52 | H54 | 1.088071 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35800186 | Eh |
| Nuclear Repulsion | 2969.22105392 | Eh |
| Electronic Energy | -4310.57905578 | Eh |
| One Electron Energy | -7771.30586018 | Eh |
| Two Electron Energy | 3460.72680440 | Eh |
| Potential Energy | -2587.08973935 | Eh |
| Kinetic Energy | 1245.73173749 | Eh |
| Virial Ratio | 2.07676313 | |
| Dispersion correction | -0.040389769 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 302.18699 | -304.21394 | -2.02695 |
| y | -17.87370 | 17.60732 | -0.26638 |
| z | -61.91968 | 62.53367 | 0.61399 |
| μ [Debye] | 5.42570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35800186 | Eh |
| Nuclear Repulsion | 2969.22105392 | Eh |
| Zero point vibrational energy | 0.48134264 | Eh |
| Dispersion correction | -0.040389769 | Eh |
Report data
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