GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_Enol_Neutral_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254940 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.528136 |
| C1 | C2 | 1.442679 |
| C1 | O17 | 1.220125 |
| C2 | C10 | 1.450993 |
| C2 | C3 | 1.414468 |
| C3 | C4 | 1.445909 |
| C3 | O15 | 1.299719 |
| C4 | C7 | 1.507953 |
| C4 | C5 | 1.345595 |
| C5 | C6 | 1.502093 |
| C5 | O16 | 1.330665 |
| C6 | C20 | 1.558366 |
| C6 | O18 | 1.402545 |
| C7 | C33 | 1.505163 |
| C7 | H8 | 1.091448 |
| C7 | H9 | 1.087253 |
| C10 | C11 | 1.502408 |
| C10 | O14 | 1.243164 |
| C11 | C23 | 1.539432 |
| C11 | H12 | 1.091387 |
| C11 | H13 | 1.087962 |
| O15 | H56 | 1.020894 |
| O16 | H55 | 0.967148 |
| O18 | H19 | 0.969584 |
| C20 | C44 | 1.494779 |
| C20 | H21 | 1.094281 |
| C20 | H22 | 1.087775 |
| C23 | C25 | 1.525597 |
| C23 | C29 | 1.524178 |
| C23 | H24 | 1.093933 |
| C25 | H28 | 1.092668 |
| C25 | H27 | 1.091912 |
| C25 | H26 | 1.091049 |
| C29 | H32 | 1.093154 |
| C29 | H30 | 1.091644 |
| C29 | H31 | 1.090608 |
| C33 | C35 | 1.330588 |
| C33 | H34 | 1.087528 |
| C35 | C40 | 1.503194 |
| C35 | C36 | 1.500947 |
| C36 | H38 | 1.093100 |
| C36 | H39 | 1.092805 |
| C36 | H37 | 1.086227 |
| C40 | H42 | 1.093255 |
| C40 | H43 | 1.093230 |
| C40 | H41 | 1.089348 |
| C44 | C46 | 1.331376 |
| C44 | H45 | 1.085488 |
| C46 | C51 | 1.502075 |
| C46 | C47 | 1.501798 |
| C47 | H50 | 1.093060 |
| C47 | H48 | 1.091792 |
| C47 | H49 | 1.087387 |
| C51 | H52 | 1.093652 |
| C51 | H53 | 1.093058 |
| C51 | H54 | 1.088828 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1194.54479386 | Eh |
| Nuclear Repulsion | 2573.54302717 | Eh |
| Electronic Energy | -3768.08782103 | Eh |
| One Electron Energy | -6742.84868891 | Eh |
| Two Electron Energy | 2974.76086789 | Eh |
| Potential Energy | -2383.76118515 | Eh |
| Kinetic Energy | 1189.21639130 | Eh |
| Virial Ratio | 2.00448060 | |
| Dispersion correction | -0.033212524 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.56931 | -9.52458 | 0.04473 |
| y | 3.37163 | -4.06443 | -0.69280 |
| z | 22.92873 | -22.50355 | 0.42518 |
| μ [Debye] | 2.06928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1194.54479386 | Eh |
| Final Single Point Energy | -1194.57852527 | |
| Nuclear Repulsion | 2573.54302717 | Eh |
| Zero point vibrational energy | 0.48051516 | Eh |
| Dispersion correction | -0.033212524 | Eh |
| Total enthalpy | -1194.06848206 | Eh |
| Final Gibbs free energy | -1194.15215962 | Eh |
Report data
This HTML file
