GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255003 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.538722 |
| C1 | C2 | 1.458732 |
| C1 | O18 | 1.212598 |
| C2 | C3 | 1.446993 |
| C2 | C11 | 1.397908 |
| C3 | C4 | 1.515753 |
| C3 | O16 | 1.233549 |
| C4 | C7 | 1.528214 |
| C4 | C5 | 1.512414 |
| C4 | H10 | 1.100717 |
| C5 | C6 | 1.524701 |
| C5 | O17 | 1.207891 |
| C6 | C21 | 1.558370 |
| C6 | O19 | 1.388321 |
| C7 | C34 | 1.506640 |
| C7 | H9 | 1.091885 |
| C7 | H8 | 1.086468 |
| C11 | C12 | 1.488194 |
| C11 | O15 | 1.297187 |
| C12 | C24 | 1.544893 |
| C12 | H13 | 1.090728 |
| C12 | H14 | 1.087735 |
| O15 | H56 | 0.998494 |
| O19 | H20 | 0.969091 |
| C21 | C45 | 1.507317 |
| C21 | H23 | 1.094662 |
| C21 | H22 | 1.091180 |
| C24 | C26 | 1.525397 |
| C24 | C30 | 1.524322 |
| C24 | H25 | 1.093342 |
| C26 | H28 | 1.092244 |
| C26 | H27 | 1.091865 |
| C26 | H29 | 1.090398 |
| C30 | H31 | 1.092180 |
| C30 | H33 | 1.090463 |
| C30 | H32 | 1.090313 |
| C34 | Ag57 | 2.352430 |
| C34 | C36 | 1.365972 |
| C34 | H35 | 1.088293 |
| C36 | Ag57 | 2.398175 |
| C36 | C41 | 1.508967 |
| C36 | C37 | 1.505832 |
| C37 | H38 | 1.093000 |
| C37 | H39 | 1.089927 |
| C37 | H40 | 1.087667 |
| C41 | H43 | 1.092877 |
| C41 | H44 | 1.090785 |
| C41 | H42 | 1.089331 |
| C45 | Ag57 | 2.340020 |
| C45 | C47 | 1.362322 |
| C45 | H46 | 1.086842 |
| C47 | Ag57 | 2.441596 |
| C47 | C52 | 1.506820 |
| C47 | C48 | 1.504973 |
| C48 | H50 | 1.093098 |
| C48 | H49 | 1.089946 |
| C48 | H51 | 1.087967 |
| C52 | H53 | 1.092637 |
| C52 | H54 | 1.090789 |
| C52 | H55 | 1.088836 |
| C58 | C62 | 1.517121 |
| C58 | H61 | 1.091816 |
| C58 | H59 | 1.090946 |
| C58 | H60 | 1.090333 |
| C62 | C64 | 1.513822 |
| C62 | O68 | 1.434562 |
| C62 | H63 | 1.096109 |
| C64 | H66 | 1.091608 |
| C64 | H65 | 1.090846 |
| C64 | H67 | 1.089428 |
| O68 | H69 | 0.959163 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1535.78585924 | Eh |
| Nuclear Repulsion | 3860.93341966 | Eh |
| Electronic Energy | -5396.71927890 | Eh |
| One Electron Energy | -9810.70335002 | Eh |
| Two Electron Energy | 4413.98407112 | Eh |
| Potential Energy | -2974.56666423 | Eh |
| Kinetic Energy | 1438.78080499 | Eh |
| Virial Ratio | 2.06742170 | |
| Dispersion correction | -0.045301461 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 162.34631 | -163.90628 | -1.55996 |
| y | -106.91079 | 108.34433 | 1.43354 |
| z | -37.81023 | 39.08899 | 1.27876 |
| μ [Debye] | 6.28999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1535.78585924 | Eh |
| Nuclear Repulsion | 3860.93341966 | Eh |
| Zero point vibrational energy | 0.59182593 | Eh |
| Dispersion correction | -0.045301461 | Eh |
Report data
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