GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso3_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255080 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| 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 | 1.512385 |
| C1 | C2 | 1.346564 |
| C1 | O18 | 1.328721 |
| C2 | C11 | 1.494627 |
| C2 | C3 | 1.485059 |
| C3 | C4 | 1.526338 |
| C3 | O16 | 1.206009 |
| C4 | C7 | 1.548983 |
| C4 | C5 | 1.508850 |
| C4 | H10 | 1.096609 |
| C5 | C6 | 1.535046 |
| C5 | O17 | 1.201172 |
| C6 | C21 | 1.562591 |
| C6 | O19 | 1.396623 |
| C7 | C34 | 1.502879 |
| C7 | H8 | 1.092603 |
| C7 | H9 | 1.089256 |
| C11 | C12 | 1.489040 |
| C11 | O15 | 1.228958 |
| C12 | C24 | 1.527007 |
| C12 | H13 | 1.097935 |
| C12 | H14 | 1.095313 |
| O15 | Ag57 | 2.217826 |
| O18 | H56 | 0.971895 |
| O19 | H20 | 0.970538 |
| C21 | C45 | 1.524782 |
| C21 | H22 | 1.092572 |
| C21 | H23 | 1.090515 |
| C24 | C30 | 1.526773 |
| C24 | C26 | 1.525706 |
| C24 | H25 | 1.092795 |
| C26 | H27 | 1.092698 |
| C26 | H28 | 1.090956 |
| C26 | H29 | 1.089816 |
| C30 | H33 | 1.092959 |
| C30 | H32 | 1.090641 |
| C30 | H31 | 1.089828 |
| C34 | C36 | 1.332049 |
| C34 | H35 | 1.083397 |
| C36 | C37 | 1.501671 |
| C36 | C41 | 1.501185 |
| C37 | H38 | 1.092446 |
| C37 | H39 | 1.092328 |
| C37 | H40 | 1.088264 |
| C41 | H43 | 1.092540 |
| C41 | H44 | 1.092496 |
| C41 | H42 | 1.088617 |
| C45 | Ag57 | 2.335600 |
| C45 | C47 | 1.365030 |
| C45 | H46 | 1.088369 |
| C47 | Ag57 | 2.455324 |
| C47 | C52 | 1.509235 |
| C47 | C48 | 1.499902 |
| C48 | H49 | 1.092660 |
| C48 | H51 | 1.091203 |
| C48 | H50 | 1.085854 |
| C52 | H55 | 1.092703 |
| C52 | H53 | 1.090635 |
| C52 | H54 | 1.089413 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.33219006 | Eh |
| Nuclear Repulsion | 2845.73310066 | Eh |
| Electronic Energy | -4187.06529072 | Eh |
| One Electron Energy | -7524.29097128 | Eh |
| Two Electron Energy | 3337.22568055 | Eh |
| Potential Energy | -2587.07270162 | Eh |
| Kinetic Energy | 1245.74051155 | Eh |
| Virial Ratio | 2.07673482 | |
| Dispersion correction | -0.033602438 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 181.88035 | -183.65934 | -1.77899 |
| y | -22.17634 | 23.63992 | 1.46358 |
| z | 61.39908 | -61.33219 | 0.06689 |
| μ [Debye] | 5.85791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.33219006 | Eh |
| Final Single Point Energy | -1341.38609005 | |
| Nuclear Repulsion | 2845.73310066 | Eh |
| Zero point vibrational energy | 0.48036712 | Eh |
| Dispersion correction | -0.033602438 | Eh |
| Total enthalpy | -1340.87367617 | Eh |
| Final Gibbs free energy | -1340.96364185 | Eh |
Report data
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