GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_30 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255494 |
| 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 | 1.541152 |
| C1 | C2 | 1.448651 |
| C1 | O18 | 1.215138 |
| C2 | C3 | 1.447908 |
| C2 | C11 | 1.405556 |
| C3 | C4 | 1.515713 |
| C3 | O16 | 1.232342 |
| C4 | C7 | 1.563508 |
| C4 | C5 | 1.498575 |
| C4 | H10 | 1.091263 |
| C5 | C6 | 1.516351 |
| C5 | O17 | 1.215861 |
| C6 | C21 | 1.565568 |
| C6 | O19 | 1.398366 |
| C7 | C34 | 1.501995 |
| C7 | H8 | 1.090174 |
| C7 | H9 | 1.087929 |
| C11 | C12 | 1.489391 |
| C11 | O15 | 1.292227 |
| C12 | C24 | 1.551707 |
| C12 | H13 | 1.090973 |
| C12 | H14 | 1.084946 |
| O15 | H56 | 1.006531 |
| O19 | H20 | 0.974816 |
| C21 | C45 | 1.511407 |
| C21 | H22 | 1.091249 |
| C21 | H23 | 1.090458 |
| C24 | C26 | 1.525500 |
| C24 | C30 | 1.524718 |
| C24 | H25 | 1.092729 |
| C26 | H29 | 1.094028 |
| C26 | H27 | 1.091264 |
| C26 | H28 | 1.089973 |
| C30 | H31 | 1.091220 |
| C30 | H32 | 1.090357 |
| C30 | H33 | 1.090108 |
| C34 | C36 | 1.333981 |
| C34 | H35 | 1.085903 |
| C36 | C37 | 1.501146 |
| C36 | C41 | 1.500911 |
| C37 | H39 | 1.092895 |
| C37 | H38 | 1.092083 |
| C37 | H40 | 1.088444 |
| C41 | H44 | 1.093225 |
| C41 | H43 | 1.091718 |
| C41 | H42 | 1.086958 |
| C45 | Ag57 | 2.457191 |
| C45 | C47 | 1.354725 |
| C45 | H46 | 1.086854 |
| C47 | C48 | 1.505285 |
| C47 | C52 | 1.500921 |
| C48 | H51 | 1.092534 |
| C48 | H49 | 1.090783 |
| C48 | H50 | 1.089148 |
| C52 | H55 | 1.092538 |
| C52 | H54 | 1.090361 |
| C52 | H53 | 1.086831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35780080 | Eh |
| Nuclear Repulsion | 2927.76901570 | Eh |
| Electronic Energy | -4269.12681650 | Eh |
| One Electron Energy | -7688.01734713 | Eh |
| Two Electron Energy | 3418.89053063 | Eh |
| Potential Energy | -2587.08545169 | Eh |
| Kinetic Energy | 1245.72765089 | Eh |
| Virial Ratio | 2.07676650 | |
| Dispersion correction | -0.038197221 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 215.64674 | -217.10142 | -1.45468 |
| y | -80.29123 | 82.14047 | 1.84924 |
| z | 4.72501 | -4.80909 | -0.08407 |
| μ [Debye] | 5.98421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.3578008 | Eh |
| Final Single Point Energy | -1341.4085339 | |
| Nuclear Repulsion | 2927.7690157 | Eh |
| Zero point vibrational energy | 0.48163915 | Eh |
| Dispersion correction | -0.038197221 | Eh |
| Total enthalpy | -1340.89561773 | Eh |
| Final Gibbs free energy | -1340.98352511 | Eh |
Report data
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