GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_2S_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255017 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H46O7Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.539499 |
| C1 | C2 | 1.451591 |
| C1 | O17 | 1.217029 |
| C2 | C3 | 1.442846 |
| C2 | C10 | 1.412160 |
| C3 | C4 | 1.525745 |
| C3 | O15 | 1.235585 |
| C4 | C7 | 1.531448 |
| C4 | C5 | 1.509026 |
| C4 | H81 | 1.098731 |
| C5 | C6 | 1.511099 |
| C5 | O16 | 1.206127 |
| C6 | C20 | 1.556116 |
| C6 | O18 | 1.400725 |
| C7 | C33 | 1.510458 |
| C7 | H8 | 1.091244 |
| C7 | H9 | 1.087702 |
| C10 | C11 | 1.486128 |
| C10 | O14 | 1.289556 |
| C11 | C23 | 1.546411 |
| C11 | H12 | 1.090569 |
| C11 | H13 | 1.087552 |
| O14 | H55 | 1.009481 |
| O18 | H19 | 0.968538 |
| C20 | C44 | 1.496544 |
| C20 | H22 | 1.093747 |
| C20 | H21 | 1.089806 |
| C23 | C25 | 1.525239 |
| C23 | C29 | 1.524087 |
| C23 | H24 | 1.092984 |
| C25 | H28 | 1.092023 |
| C25 | H26 | 1.091838 |
| C25 | H27 | 1.090071 |
| C29 | H32 | 1.092260 |
| C29 | H31 | 1.090605 |
| C29 | H30 | 1.090165 |
| C33 | Ag56 | 2.305529 |
| C33 | C35 | 1.365855 |
| C33 | H34 | 1.088267 |
| C35 | Ag56 | 2.381382 |
| C35 | C36 | 1.507846 |
| C35 | C40 | 1.504808 |
| C36 | H37 | 1.093025 |
| C36 | H38 | 1.090348 |
| C36 | H39 | 1.089266 |
| C40 | H43 | 1.093368 |
| C40 | H41 | 1.089507 |
| C40 | H42 | 1.087795 |
| C44 | C46 | 1.332560 |
| C44 | H45 | 1.085230 |
| C46 | C51 | 1.502232 |
| C46 | C47 | 1.501636 |
| C47 | H48 | 1.092660 |
| C47 | H50 | 1.092326 |
| C47 | H49 | 1.088366 |
| C51 | H54 | 1.093052 |
| C51 | H52 | 1.091956 |
| C51 | H53 | 1.088482 |
| Ag56 | O67 | 2.256231 |
| C57 | C61 | 1.511506 |
| C57 | H59 | 1.091687 |
| C57 | H60 | 1.091435 |
| C57 | H58 | 1.089124 |
| C61 | C63 | 1.515177 |
| C61 | O67 | 1.444465 |
| C61 | H62 | 1.094351 |
| C63 | H64 | 1.091163 |
| C63 | H65 | 1.090570 |
| C63 | H66 | 1.089975 |
| O67 | H68 | 0.962202 |
| C69 | C72 | 1.516948 |
| C69 | C76 | 1.515452 |
| C69 | O70 | 1.442223 |
| C69 | H80 | 1.092823 |
| O70 | H71 | 0.971445 |
| C72 | H73 | 1.094243 |
| C72 | H75 | 1.091120 |
| C72 | H74 | 1.089926 |
| C76 | H78 | 1.092572 |
| C76 | H79 | 1.089904 |
| C76 | H77 | 1.089838 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1730.20698026 | Eh |
| Nuclear Repulsion | 4687.44728292 | Eh |
| Electronic Energy | -6417.65426317 | Eh |
| One Electron Energy | -11721.88698506 | Eh |
| Two Electron Energy | 5304.23272189 | Eh |
| Potential Energy | -3362.57143075 | Eh |
| Kinetic Energy | 1632.36445050 | Eh |
| Virial Ratio | 2.05993915 | |
| Dispersion correction | -0.053786033 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -100.96334 | 101.50243 | 0.53909 |
| y | -117.24048 | 118.10340 | 0.86291 |
| z | -41.95109 | 42.39174 | 0.44065 |
| μ [Debye] | 2.81832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1730.20698026 | Eh |
| Final Single Point Energy | -1730.26181346 | |
| Nuclear Repulsion | 4687.44728292 | Eh |
| Zero point vibrational energy | 0.70297081 | Eh |
| Dispersion correction | -0.053786033 | Eh |
| Total enthalpy | -1729.51382109 | Eh |
| Final Gibbs free energy | -1729.62938904 | Eh |
Report data
This HTML file
