GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_49 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255329 |
| 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 | 1.532994 |
| C1 | C2 | 1.449582 |
| C1 | O18 | 1.215769 |
| C2 | C3 | 1.442507 |
| C2 | C11 | 1.401415 |
| C3 | C4 | 1.521842 |
| C3 | O16 | 1.229659 |
| C4 | C7 | 1.564003 |
| C4 | C5 | 1.501844 |
| C4 | H10 | 1.088861 |
| C5 | C6 | 1.520861 |
| C5 | O17 | 1.209511 |
| C6 | C21 | 1.549134 |
| C6 | O19 | 1.424813 |
| C7 | C34 | 1.507822 |
| C7 | H9 | 1.093309 |
| C7 | H8 | 1.090580 |
| C11 | C12 | 1.491146 |
| C11 | O15 | 1.291480 |
| C12 | C24 | 1.531140 |
| C12 | H13 | 1.094494 |
| C12 | H14 | 1.094428 |
| O15 | H56 | 1.002601 |
| O19 | H20 | 0.975701 |
| C21 | C45 | 1.496561 |
| C21 | H22 | 1.092399 |
| C21 | H23 | 1.090646 |
| C24 | C26 | 1.526914 |
| C24 | C30 | 1.526417 |
| C24 | H25 | 1.093420 |
| C26 | H28 | 1.092992 |
| C26 | H27 | 1.089980 |
| C26 | H29 | 1.089100 |
| C30 | H31 | 1.092535 |
| C30 | H33 | 1.091699 |
| C30 | H32 | 1.089793 |
| C34 | Ag57 | 2.417363 |
| C34 | C36 | 1.362818 |
| C34 | H35 | 1.087364 |
| C36 | C41 | 1.507868 |
| C36 | C37 | 1.505563 |
| C37 | H39 | 1.092969 |
| C37 | H40 | 1.089638 |
| C37 | H38 | 1.088201 |
| C41 | H43 | 1.092733 |
| C41 | H44 | 1.090456 |
| C41 | H42 | 1.088983 |
| C45 | C47 | 1.333012 |
| C45 | H46 | 1.085623 |
| C47 | C52 | 1.501718 |
| C47 | C48 | 1.501166 |
| C48 | H49 | 1.092894 |
| C48 | H50 | 1.092171 |
| C48 | H51 | 1.088260 |
| C52 | H54 | 1.093194 |
| C52 | H53 | 1.091985 |
| C52 | H55 | 1.087877 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.34907776 | Eh |
| Nuclear Repulsion | 2925.55785808 | Eh |
| Electronic Energy | -4266.90693584 | Eh |
| One Electron Energy | -7683.16192044 | Eh |
| Two Electron Energy | 3416.25498460 | Eh |
| Potential Energy | -2587.20249190 | Eh |
| Kinetic Energy | 1245.85341413 | Eh |
| Virial Ratio | 2.07665080 | |
| Dispersion correction | -0.036576874 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -242.65647 | 244.56175 | 1.90528 |
| y | -33.64542 | 32.83897 | -0.80645 |
| z | -30.77302 | 31.57941 | 0.80639 |
| μ [Debye] | 5.64412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.34907776 | Eh |
| Nuclear Repulsion | 2925.55785808 | Eh |
| Zero point vibrational energy | 0.48101633 | Eh |
| Dispersion correction | -0.036576874 | Eh |
Report data
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