GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255531 |
| 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 | 1.543129 |
| C1 | C2 | 1.443838 |
| C1 | O18 | 1.229525 |
| C2 | C3 | 1.457558 |
| C2 | C11 | 1.418844 |
| C3 | C4 | 1.512444 |
| C3 | O16 | 1.232284 |
| C4 | C7 | 1.557486 |
| C4 | C5 | 1.495256 |
| C4 | H10 | 1.091441 |
| C5 | C6 | 1.525048 |
| C5 | O17 | 1.203938 |
| C6 | C21 | 1.558092 |
| C6 | O19 | 1.399485 |
| C7 | C34 | 1.496921 |
| C7 | H8 | 1.091456 |
| C7 | H9 | 1.089283 |
| C11 | C12 | 1.488930 |
| C11 | O15 | 1.285593 |
| C12 | C24 | 1.547519 |
| C12 | H14 | 1.092166 |
| C12 | H13 | 1.084180 |
| O15 | H56 | 1.017125 |
| O18 | Ag57 | 2.330429 |
| O19 | H20 | 0.971984 |
| C21 | C45 | 1.512491 |
| C21 | H22 | 1.091391 |
| C21 | H23 | 1.088727 |
| C24 | C26 | 1.525232 |
| C24 | C30 | 1.523929 |
| C24 | H25 | 1.093034 |
| C26 | H27 | 1.092151 |
| C26 | H29 | 1.091025 |
| C26 | H28 | 1.089812 |
| C30 | H33 | 1.092798 |
| C30 | H32 | 1.090754 |
| C30 | H31 | 1.089963 |
| C34 | C36 | 1.332513 |
| C34 | H35 | 1.086354 |
| C36 | C41 | 1.502054 |
| C36 | C37 | 1.501549 |
| C37 | H38 | 1.092663 |
| C37 | H40 | 1.092306 |
| C37 | H39 | 1.088329 |
| C41 | H44 | 1.093079 |
| C41 | H42 | 1.092061 |
| C41 | H43 | 1.088143 |
| C45 | C47 | 1.352960 |
| C45 | H46 | 1.086705 |
| C47 | C48 | 1.505502 |
| C47 | C52 | 1.501691 |
| C48 | H50 | 1.092492 |
| C48 | H49 | 1.090965 |
| C48 | H51 | 1.089150 |
| C52 | H53 | 1.092442 |
| C52 | H54 | 1.090827 |
| C52 | H55 | 1.087517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36236134 | Eh |
| Nuclear Repulsion | 2938.85389294 | Eh |
| Electronic Energy | -4280.21625428 | Eh |
| One Electron Energy | -7709.62587632 | Eh |
| Two Electron Energy | 3429.40962204 | Eh |
| Potential Energy | -2587.08173792 | Eh |
| Kinetic Energy | 1245.71937658 | Eh |
| Virial Ratio | 2.07677731 | |
| Dispersion correction | -0.035939707 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.26890 | -97.78221 | -0.51331 |
| y | 165.67773 | -167.54450 | -1.86677 |
| z | 57.11242 | -55.90978 | 1.20264 |
| μ [Debye] | 5.79321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36236134 | Eh |
| Nuclear Repulsion | 2938.85389294 | Eh |
| Zero point vibrational energy | 0.48132418 | Eh |
| Dispersion correction | -0.035939707 | Eh |
Report data
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