GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255136 |
| Program: | Orca 5.0.1 - 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 | 1.536607 |
| C1 | C2 | 1.459148 |
| C1 | O18 | 1.212633 |
| C2 | C3 | 1.440335 |
| C2 | C11 | 1.403304 |
| C3 | C4 | 1.528019 |
| C3 | O16 | 1.236050 |
| C4 | C7 | 1.534008 |
| C4 | C5 | 1.518730 |
| C4 | H10 | 1.100372 |
| C5 | C6 | 1.532210 |
| C5 | O17 | 1.201207 |
| C6 | C21 | 1.555258 |
| C6 | O19 | 1.393314 |
| C7 | C34 | 1.515749 |
| C7 | H8 | 1.090271 |
| C7 | H9 | 1.087066 |
| C11 | C12 | 1.487813 |
| C11 | O15 | 1.294895 |
| C12 | C24 | 1.545212 |
| C12 | H13 | 1.090429 |
| C12 | H14 | 1.087341 |
| O15 | H56 | 0.999408 |
| O19 | H20 | 0.966501 |
| C21 | C45 | 1.507751 |
| C21 | H22 | 1.094727 |
| C21 | H23 | 1.088382 |
| C24 | C26 | 1.525778 |
| C24 | C30 | 1.524287 |
| C24 | H25 | 1.094257 |
| C26 | H28 | 1.093447 |
| C26 | H27 | 1.091593 |
| C26 | H29 | 1.090698 |
| C30 | H31 | 1.091938 |
| C30 | H32 | 1.090326 |
| C30 | H33 | 1.090136 |
| C34 | Ag57 | 2.311058 |
| C34 | C36 | 1.366137 |
| C34 | H35 | 1.087009 |
| C36 | Ag57 | 2.457826 |
| C36 | C41 | 1.508820 |
| C36 | C37 | 1.500887 |
| C37 | H39 | 1.093248 |
| C37 | H38 | 1.090388 |
| C37 | H40 | 1.085591 |
| C41 | H44 | 1.092728 |
| C41 | H43 | 1.090864 |
| C41 | H42 | 1.089480 |
| C45 | Ag57 | 2.345179 |
| C45 | C47 | 1.367461 |
| C45 | H46 | 1.087401 |
| C47 | Ag57 | 2.392181 |
| C47 | C52 | 1.508051 |
| C47 | C48 | 1.503809 |
| C48 | H49 | 1.093258 |
| C48 | H50 | 1.089852 |
| C48 | H51 | 1.087511 |
| C52 | H54 | 1.092948 |
| C52 | H53 | 1.090703 |
| C52 | H55 | 1.089360 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36261362 | Eh |
| Nuclear Repulsion | 3038.09705429 | Eh |
| Electronic Energy | -4379.45966791 | Eh |
| One Electron Energy | -7906.96597750 | Eh |
| Two Electron Energy | 3527.50630959 | Eh |
| Potential Energy | -2586.93030965 | Eh |
| Kinetic Energy | 1245.56769603 | Eh |
| Virial Ratio | 2.07690864 | |
| Dispersion correction | -0.038236403 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 116.70036 | -117.98891 | -1.28855 |
| y | -21.17367 | 21.59886 | 0.42519 |
| z | -22.18803 | 24.17807 | 1.99004 |
| μ [Debye] | 6.12221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36261362 | Eh |
| Final Single Point Energy | -1341.41685632 | |
| Nuclear Repulsion | 3038.09705429 | Eh |
| Zero point vibrational energy | 0.48183617 | Eh |
| Dispersion correction | -0.038236403 | Eh |
| Total enthalpy | -1340.90411441 | Eh |
| Final Gibbs free energy | -1340.99039615 | Eh |
Report data
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