GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255013 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| 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 | 1.543800 |
| C1 | C2 | 1.456566 |
| C1 | O17 | 1.211498 |
| C2 | C3 | 1.445095 |
| C2 | C10 | 1.399698 |
| C3 | C4 | 1.523428 |
| C3 | O15 | 1.232036 |
| C4 | C7 | 1.531397 |
| C4 | C5 | 1.516916 |
| C4 | H57 | 1.100083 |
| C5 | C6 | 1.520168 |
| C5 | O16 | 1.208070 |
| C6 | C20 | 1.558489 |
| C6 | O18 | 1.383503 |
| C7 | C33 | 1.507875 |
| C7 | H9 | 1.091641 |
| C7 | H8 | 1.087629 |
| C10 | C11 | 1.487398 |
| C10 | O14 | 1.296150 |
| C11 | C23 | 1.545765 |
| C11 | H12 | 1.090715 |
| C11 | H13 | 1.087598 |
| O14 | H55 | 0.997613 |
| O18 | H19 | 0.968740 |
| C20 | C44 | 1.503020 |
| C20 | H22 | 1.094918 |
| C20 | H21 | 1.090545 |
| C23 | C25 | 1.525248 |
| C23 | C29 | 1.524379 |
| C23 | H24 | 1.093418 |
| C25 | H27 | 1.092061 |
| C25 | H26 | 1.091902 |
| C25 | H28 | 1.090299 |
| C29 | H30 | 1.092193 |
| C29 | H32 | 1.090407 |
| C29 | H31 | 1.090271 |
| C33 | Ag56 | 2.369321 |
| C33 | C35 | 1.361465 |
| C33 | H34 | 1.088197 |
| C35 | Ag56 | 2.452730 |
| C35 | C40 | 1.507769 |
| C35 | C36 | 1.504364 |
| C36 | H37 | 1.093085 |
| C36 | H38 | 1.090211 |
| C36 | H39 | 1.087238 |
| C40 | H42 | 1.092696 |
| C40 | H43 | 1.091209 |
| C40 | H41 | 1.089267 |
| C44 | C46 | 1.350476 |
| C44 | H45 | 1.085981 |
| C46 | C51 | 1.505735 |
| C46 | C47 | 1.503705 |
| C47 | H49 | 1.092873 |
| C47 | H48 | 1.090628 |
| C47 | H50 | 1.088324 |
| C51 | H52 | 1.092599 |
| C51 | H53 | 1.092238 |
| C51 | H54 | 1.088500 |
| Ag56 | O68 | 2.318507 |
| C58 | C62 | 1.511792 |
| C58 | H59 | 1.095513 |
| C58 | H61 | 1.089573 |
| C58 | H60 | 1.089054 |
| C62 | C64 | 1.515004 |
| C62 | O68 | 1.442798 |
| C62 | H63 | 1.093517 |
| C64 | H66 | 1.092108 |
| C64 | H65 | 1.091022 |
| C64 | H67 | 1.089786 |
| O68 | H69 | 0.962219 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.79720256 | Eh |
| Nuclear Repulsion | 3851.08534990 | Eh |
| Electronic Energy | -5386.88255246 | Eh |
| One Electron Energy | -9790.57257251 | Eh |
| Two Electron Energy | 4403.69002005 | Eh |
| Potential Energy | -2974.67502797 | Eh |
| Kinetic Energy | 1438.87782541 | Eh |
| Virial Ratio | 2.06735761 | |
| Dispersion correction | -0.046526640 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 110.86340 | -112.95788 | -2.09447 |
| y | -42.09066 | 42.76387 | 0.67321 |
| z | 51.00882 | -50.95292 | 0.05590 |
| μ [Debye] | 5.59378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.79720256 | Eh |
| Final Single Point Energy | -1535.84384284 | |
| Nuclear Repulsion | 3851.0853499 | Eh |
| Zero point vibrational energy | 0.59200019 | Eh |
| Dispersion correction | -0.046526640 | Eh |
| Total enthalpy | -1535.21367239 | Eh |
| Final Gibbs free energy | -1535.31478099 | Eh |
Report data
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