GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255012 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H46O7Ag |
| 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 | 1.541472 |
| C1 | C2 | 1.448280 |
| C1 | O17 | 1.214570 |
| C2 | C3 | 1.458664 |
| C2 | C10 | 1.397286 |
| C3 | C4 | 1.471422 |
| C3 | O15 | 1.239475 |
| C4 | C7 | 1.507245 |
| C4 | C5 | 1.340954 |
| C5 | C6 | 1.501664 |
| C5 | O16 | 1.341800 |
| C6 | C20 | 1.555717 |
| C6 | O18 | 1.395616 |
| C7 | C33 | 1.514038 |
| C7 | H8 | 1.091627 |
| C7 | H9 | 1.090939 |
| C10 | C11 | 1.489080 |
| C10 | O14 | 1.296329 |
| C11 | C23 | 1.544148 |
| C11 | H12 | 1.090751 |
| C11 | H13 | 1.087669 |
| O14 | H55 | 1.003444 |
| O16 | H81 | 0.960730 |
| O18 | H19 | 0.971013 |
| C20 | C44 | 1.500664 |
| C20 | H22 | 1.095037 |
| C20 | H21 | 1.088659 |
| C23 | C25 | 1.525317 |
| C23 | C29 | 1.524346 |
| C23 | H24 | 1.093613 |
| C25 | H26 | 1.091953 |
| C25 | H27 | 1.091833 |
| C25 | H28 | 1.090483 |
| C29 | H30 | 1.092281 |
| C29 | H32 | 1.090530 |
| C29 | H31 | 1.090421 |
| C33 | Ag56 | 2.428133 |
| C33 | C35 | 1.358966 |
| C33 | H34 | 1.087663 |
| C35 | C40 | 1.509084 |
| C35 | C36 | 1.504273 |
| C36 | H37 | 1.092525 |
| C36 | H38 | 1.089402 |
| C36 | H39 | 1.087428 |
| C40 | H42 | 1.092693 |
| C40 | H43 | 1.091082 |
| C40 | H41 | 1.089412 |
| C44 | C46 | 1.354713 |
| C44 | H45 | 1.086490 |
| C46 | C51 | 1.507814 |
| C46 | C47 | 1.504734 |
| C47 | H49 | 1.092905 |
| C47 | H48 | 1.090488 |
| C47 | H50 | 1.087582 |
| C51 | H52 | 1.092807 |
| C51 | H53 | 1.091499 |
| C51 | H54 | 1.089064 |
| Ag56 | O69 | 2.329776 |
| C57 | C71 | 1.519339 |
| C57 | C58 | 1.516925 |
| C57 | O62 | 1.433094 |
| C57 | H75 | 1.092471 |
| C58 | H59 | 1.092818 |
| C58 | H61 | 1.089955 |
| C58 | H60 | 1.089260 |
| O62 | H63 | 0.966009 |
| C64 | C76 | 1.517132 |
| C64 | C65 | 1.512866 |
| C64 | O69 | 1.433904 |
| C64 | H80 | 1.096770 |
| C65 | H67 | 1.092976 |
| C65 | H66 | 1.091649 |
| C65 | H68 | 1.089210 |
| O69 | H70 | 0.981083 |
| C71 | H74 | 1.092440 |
| C71 | H73 | 1.091234 |
| C71 | H72 | 1.090128 |
| C76 | H77 | 1.091044 |
| C76 | H79 | 1.090467 |
| C76 | H78 | 1.090236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1730.19565182 | Eh |
| Nuclear Repulsion | 4719.78798483 | Eh |
| Electronic Energy | -6449.98363665 | Eh |
| One Electron Energy | -11786.27233137 | Eh |
| Two Electron Energy | 5336.28869472 | Eh |
| Potential Energy | -3362.50862404 | Eh |
| Kinetic Energy | 1632.31297222 | Eh |
| Virial Ratio | 2.05996563 | |
| Dispersion correction | -0.056419980 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 123.86242 | -126.03571 | -2.17329 |
| y | 29.33005 | -28.68672 | 0.64333 |
| z | 7.64492 | -8.30185 | -0.65693 |
| μ [Debye] | 5.99812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1730.19565182 | Eh |
| Final Single Point Energy | -1730.25472959 | |
| Nuclear Repulsion | 4719.78798483 | Eh |
| Zero point vibrational energy | 0.70361564 | Eh |
| Dispersion correction | -0.056419980 | Eh |
| Total enthalpy | -1729.50610718 | Eh |
| Final Gibbs free energy | -1729.62058697 | Eh |
Report data
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