GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254999 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C30H54O8Ag |
| 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 | 1.538347 |
| C1 | C2 | 1.453316 |
| C1 | O17 | 1.214061 |
| C2 | C3 | 1.447793 |
| C2 | C10 | 1.399520 |
| C3 | C4 | 1.518350 |
| C3 | O15 | 1.232843 |
| C4 | C7 | 1.528742 |
| C4 | C5 | 1.508138 |
| C4 | H92 | 1.100253 |
| C5 | C6 | 1.513621 |
| C5 | O16 | 1.211862 |
| C6 | C20 | 1.557007 |
| C6 | O18 | 1.388810 |
| C7 | C33 | 1.508053 |
| C7 | H9 | 1.091610 |
| C7 | H8 | 1.087654 |
| C10 | C11 | 1.487861 |
| C10 | O14 | 1.296177 |
| C11 | C23 | 1.545221 |
| C11 | H12 | 1.090790 |
| C11 | H13 | 1.087572 |
| O14 | H55 | 1.000235 |
| O18 | H19 | 0.969916 |
| C20 | C44 | 1.502799 |
| C20 | H22 | 1.094807 |
| C20 | H21 | 1.090913 |
| C23 | C25 | 1.525200 |
| C23 | C29 | 1.524268 |
| C23 | H24 | 1.093373 |
| C25 | H26 | 1.091961 |
| C25 | H27 | 1.091664 |
| C25 | H28 | 1.090360 |
| C29 | H30 | 1.092278 |
| C29 | H32 | 1.090547 |
| C29 | H31 | 1.090313 |
| C33 | Ag56 | 2.367252 |
| C33 | C35 | 1.361919 |
| C33 | H34 | 1.088292 |
| C35 | Ag56 | 2.433522 |
| C35 | C40 | 1.507173 |
| C35 | C36 | 1.504477 |
| C36 | H37 | 1.093275 |
| C36 | H38 | 1.089607 |
| C36 | H39 | 1.087152 |
| C40 | H42 | 1.092874 |
| C40 | H43 | 1.090858 |
| C40 | H41 | 1.089351 |
| C44 | C46 | 1.347670 |
| C44 | H45 | 1.085975 |
| C46 | C51 | 1.504958 |
| C46 | C47 | 1.503311 |
| C47 | H49 | 1.092892 |
| C47 | H48 | 1.090855 |
| C47 | H50 | 1.088413 |
| C51 | H52 | 1.092579 |
| C51 | H53 | 1.092035 |
| C51 | H54 | 1.088840 |
| Ag56 | O80 | 2.249683 |
| C57 | C70 | 1.517865 |
| C57 | C58 | 1.513816 |
| C57 | O62 | 1.435228 |
| C57 | H74 | 1.095699 |
| C58 | H59 | 1.091136 |
| C58 | H60 | 1.090441 |
| C58 | H61 | 1.089520 |
| O62 | H93 | 0.958416 |
| C63 | C82 | 1.518569 |
| C63 | C64 | 1.517417 |
| C63 | O68 | 1.431994 |
| C63 | H86 | 1.092441 |
| C64 | H65 | 1.093423 |
| C64 | H66 | 1.090060 |
| C64 | H67 | 1.089785 |
| O68 | H69 | 0.966470 |
| C70 | H72 | 1.092378 |
| C70 | H73 | 1.090890 |
| C70 | H71 | 1.090321 |
| C75 | C87 | 1.516457 |
| C75 | C76 | 1.512708 |
| C75 | O80 | 1.433285 |
| C75 | H91 | 1.096047 |
| C76 | H78 | 1.093331 |
| C76 | H77 | 1.091375 |
| C76 | H79 | 1.089206 |
| O80 | H81 | 0.979782 |
| C82 | H85 | 1.091589 |
| C82 | H84 | 1.090724 |
| C82 | H83 | 1.090535 |
| C87 | H90 | 1.090804 |
| C87 | H88 | 1.090634 |
| C87 | H89 | 1.090164 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1924.60463080 | Eh |
| Nuclear Repulsion | 5710.74754597 | Eh |
| Electronic Energy | -7635.35217677 | Eh |
| One Electron Energy | -14026.57762832 | Eh |
| Two Electron Energy | 6391.22545156 | Eh |
| Potential Energy | -3750.43902829 | Eh |
| Kinetic Energy | 1825.83439750 | Eh |
| Virial Ratio | 2.05409594 | |
| Dispersion correction | -0.068331589 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 161.29087 | -162.60580 | -1.31494 |
| y | -16.87888 | 17.57232 | 0.69344 |
| z | -9.70915 | 9.94531 | 0.23616 |
| μ [Debye] | 3.82597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1924.6046308 | Eh |
| Final Single Point Energy | -1924.67296156 | |
| Nuclear Repulsion | 5710.74754597 | Eh |
| Zero point vibrational energy | 0.81323421 | Eh |
| Dispersion correction | -0.068331589 | Eh |
| Total enthalpy | -1923.80756352 | Eh |
| Final Gibbs free energy | -1923.93618965 | Eh |
Report data
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