GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_72 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255095 |
| 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 | 1.532729 |
| C1 | C2 | 1.442507 |
| C1 | O18 | 1.230106 |
| C2 | C3 | 1.462310 |
| C2 | C11 | 1.408827 |
| C3 | C4 | 1.534885 |
| C3 | O16 | 1.213084 |
| C4 | C7 | 1.530932 |
| C4 | C5 | 1.507859 |
| C4 | H10 | 1.100260 |
| C5 | C6 | 1.531790 |
| C5 | O17 | 1.208899 |
| C6 | C21 | 1.547785 |
| C6 | O19 | 1.400831 |
| C7 | C34 | 1.513259 |
| C7 | H9 | 1.090613 |
| C7 | H8 | 1.087225 |
| C11 | C12 | 1.487623 |
| C11 | O15 | 1.291883 |
| C12 | C24 | 1.547163 |
| C12 | H14 | 1.091582 |
| C12 | H13 | 1.084563 |
| O15 | H56 | 1.008028 |
| O19 | H20 | 0.960902 |
| C21 | C45 | 1.506645 |
| C21 | H22 | 1.093480 |
| C21 | H23 | 1.089362 |
| C24 | C26 | 1.526856 |
| C24 | C30 | 1.523937 |
| C24 | H25 | 1.093125 |
| C26 | H28 | 1.093570 |
| C26 | H27 | 1.091308 |
| C26 | H29 | 1.090294 |
| C30 | H31 | 1.092305 |
| C30 | H33 | 1.090496 |
| C30 | H32 | 1.090255 |
| C34 | Ag57 | 2.326369 |
| C34 | C36 | 1.366120 |
| C34 | H35 | 1.086385 |
| C36 | Ag57 | 2.429615 |
| C36 | C41 | 1.508568 |
| C36 | C37 | 1.502905 |
| C37 | H38 | 1.093196 |
| C37 | H39 | 1.090185 |
| C37 | H40 | 1.086638 |
| C41 | H43 | 1.092828 |
| C41 | H44 | 1.090911 |
| C41 | H42 | 1.089259 |
| C45 | Ag57 | 2.347526 |
| C45 | C47 | 1.366158 |
| C45 | H46 | 1.088887 |
| C47 | Ag57 | 2.400614 |
| C47 | C52 | 1.507988 |
| C47 | C48 | 1.504040 |
| C48 | H49 | 1.093134 |
| C48 | H50 | 1.089923 |
| C48 | H51 | 1.087534 |
| C52 | H54 | 1.092832 |
| C52 | H53 | 1.090647 |
| C52 | H55 | 1.089411 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37844510 | Eh |
| Nuclear Repulsion | 3097.91621592 | Eh |
| Electronic Energy | -4439.29466102 | Eh |
| One Electron Energy | -8025.78151456 | Eh |
| Two Electron Energy | 3586.48685354 | Eh |
| Potential Energy | -2586.66381512 | Eh |
| Kinetic Energy | 1245.28537002 | Eh |
| Virial Ratio | 2.07716551 | |
| Dispersion correction | -0.036952556 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.70713 | -99.97746 | -2.27034 |
| y | -62.16064 | 63.26995 | 1.10932 |
| z | 7.24680 | -6.46684 | 0.77996 |
| μ [Debye] | 6.72176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3784451 | Eh |
| Final Single Point Energy | -1341.41530764 | |
| Nuclear Repulsion | 3097.91621592 | Eh |
| Zero point vibrational energy | 0.48141617 | Eh |
| Dispersion correction | -0.036952556 | Eh |
| Total enthalpy | -1340.90279646 | Eh |
| Final Gibbs free energy | -1340.98989651 | Eh |
Report data
This HTML file
