GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_61 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255311 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.560937 |
| C1 | C2 | 1.461759 |
| C1 | O18 | 1.208850 |
| C2 | C3 | 1.452152 |
| C2 | C11 | 1.408925 |
| C3 | C4 | 1.524578 |
| C3 | O16 | 1.231248 |
| C4 | C7 | 1.546472 |
| C4 | C5 | 1.501808 |
| C4 | H10 | 1.092886 |
| C5 | C6 | 1.524187 |
| C5 | O17 | 1.206737 |
| C6 | C21 | 1.522596 |
| C6 | O19 | 1.425905 |
| C7 | C34 | 1.506952 |
| C7 | H9 | 1.092468 |
| C7 | H8 | 1.085803 |
| C11 | C12 | 1.485091 |
| C11 | O15 | 1.292601 |
| C12 | C24 | 1.546751 |
| C12 | H13 | 1.090807 |
| C12 | H14 | 1.088210 |
| O15 | H56 | 1.003076 |
| O19 | H20 | 0.959724 |
| C21 | C45 | 1.512580 |
| C21 | H23 | 1.091859 |
| C21 | H22 | 1.087061 |
| C24 | C26 | 1.525048 |
| C24 | C30 | 1.524146 |
| C24 | H25 | 1.092479 |
| C26 | H29 | 1.092140 |
| C26 | H27 | 1.091322 |
| C26 | H28 | 1.090151 |
| C30 | H33 | 1.092439 |
| C30 | H32 | 1.090643 |
| C30 | H31 | 1.090193 |
| C34 | Ag57 | 2.376518 |
| C34 | C36 | 1.364410 |
| C34 | H35 | 1.088703 |
| C36 | Ag57 | 2.416902 |
| C36 | C37 | 1.508548 |
| C36 | C41 | 1.505068 |
| C37 | H39 | 1.092789 |
| C37 | H38 | 1.090711 |
| C37 | H40 | 1.089216 |
| C41 | H42 | 1.093024 |
| C41 | H44 | 1.089770 |
| C41 | H43 | 1.087694 |
| C45 | Ag57 | 2.356750 |
| C45 | C47 | 1.363494 |
| C45 | H46 | 1.087460 |
| C47 | C48 | 1.508165 |
| C47 | C52 | 1.502200 |
| C48 | H51 | 1.092661 |
| C48 | H49 | 1.090700 |
| C48 | H50 | 1.089427 |
| C52 | H53 | 1.093096 |
| C52 | H55 | 1.090195 |
| C52 | H54 | 1.086054 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.00791031 | Eh |
| Nuclear Repulsion | 3264.68543768 | Eh |
| Electronic Energy | -4605.69334798 | Eh |
| One Electron Energy | -8355.05833113 | Eh |
| Two Electron Energy | 3749.36498315 | Eh |
| Potential Energy | -2588.39951561 | Eh |
| Kinetic Energy | 1247.39160531 | Eh |
| Virial Ratio | 2.07504965 | |
| Dispersion correction | -0.034516414 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.12496 | 182.10203 | 2.97708 |
| y | 10.74244 | -11.33656 | -0.59412 |
| z | -18.69256 | 18.37452 | -0.31804 |
| μ [Debye] | 7.75857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.00791031 | Eh |
| Final Single Point Energy | -1341.41667339 | |
| Nuclear Repulsion | 3264.68543768 | Eh |
| Zero point vibrational energy | 0.48169777 | Eh |
| Dispersion correction | -0.034516414 | Eh |
| Total enthalpy | -1340.90376209 | Eh |
| Final Gibbs free energy | -1340.99107038 | Eh |
Report data
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