GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_103 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255156 |
| 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 | 1.524209 |
| C1 | C2 | 1.411004 |
| C1 | O18 | 1.260110 |
| C2 | C3 | 1.490591 |
| C2 | C11 | 1.411775 |
| C3 | C4 | 1.528311 |
| C3 | O16 | 1.204233 |
| C4 | C7 | 1.548726 |
| C4 | C5 | 1.500796 |
| C4 | H10 | 1.097376 |
| C5 | C6 | 1.525415 |
| C5 | O17 | 1.204852 |
| C6 | C21 | 1.556066 |
| C6 | O19 | 1.406624 |
| C7 | C34 | 1.499298 |
| C7 | H9 | 1.092538 |
| C7 | H8 | 1.089450 |
| C11 | C12 | 1.487956 |
| C11 | O15 | 1.293453 |
| C12 | C24 | 1.530170 |
| C12 | H14 | 1.096043 |
| C12 | H13 | 1.092415 |
| O15 | H56 | 0.988946 |
| O18 | Ag57 | 2.280548 |
| O19 | Ag57 | 2.302274 |
| O19 | H20 | 0.975630 |
| C21 | C45 | 1.497420 |
| C21 | H22 | 1.091810 |
| C21 | H23 | 1.090948 |
| C24 | C26 | 1.527333 |
| C24 | C30 | 1.526753 |
| C24 | H25 | 1.092730 |
| C26 | H28 | 1.092676 |
| C26 | H27 | 1.089917 |
| C26 | H29 | 1.089758 |
| C30 | H32 | 1.092461 |
| C30 | H31 | 1.091135 |
| C30 | H33 | 1.089794 |
| C34 | C36 | 1.330352 |
| C34 | H35 | 1.087639 |
| C36 | C37 | 1.501601 |
| C36 | C41 | 1.499291 |
| C37 | H38 | 1.092615 |
| C37 | H39 | 1.092377 |
| C37 | H40 | 1.088850 |
| C41 | H43 | 1.092223 |
| C41 | H42 | 1.092031 |
| C41 | H44 | 1.086594 |
| C45 | C47 | 1.332062 |
| C45 | H46 | 1.085972 |
| C47 | C48 | 1.500330 |
| C47 | C52 | 1.500281 |
| C48 | H50 | 1.092657 |
| C48 | H51 | 1.091607 |
| C48 | H49 | 1.088271 |
| C52 | H54 | 1.092302 |
| C52 | H55 | 1.092133 |
| C52 | H53 | 1.088300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.34795121 | Eh |
| Nuclear Repulsion | 2844.20849124 | Eh |
| Electronic Energy | -4185.55644245 | Eh |
| One Electron Energy | -7521.43932941 | Eh |
| Two Electron Energy | 3335.88288695 | Eh |
| Potential Energy | -2587.08201110 | Eh |
| Kinetic Energy | 1245.73405989 | Eh |
| Virial Ratio | 2.07675305 | |
| Dispersion correction | -0.032656573 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -268.45559 | 270.76125 | 2.30566 |
| y | 118.37129 | -119.71254 | -1.34125 |
| z | 48.98755 | -49.03160 | -0.04405 |
| μ [Debye] | 6.78092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.34795121 | Eh |
| Nuclear Repulsion | 2844.20849124 | Eh |
| Zero point vibrational energy | 0.4802302 | Eh |
| Dispersion correction | -0.032656573 | Eh |
Report data
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