GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255337 |
| 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 | 1.543069 |
| C1 | C2 | 1.446606 |
| C1 | O18 | 1.227862 |
| C2 | C3 | 1.454495 |
| C2 | C11 | 1.415152 |
| C3 | C4 | 1.553547 |
| C3 | O16 | 1.211031 |
| C4 | C7 | 1.528211 |
| C4 | C5 | 1.497833 |
| C4 | H10 | 1.096464 |
| C5 | C6 | 1.515725 |
| C5 | O17 | 1.219498 |
| C6 | C21 | 1.558282 |
| C6 | O19 | 1.388039 |
| C7 | C34 | 1.511989 |
| C7 | H8 | 1.091941 |
| C7 | H9 | 1.090495 |
| C11 | C12 | 1.489560 |
| C11 | O15 | 1.289366 |
| C12 | C24 | 1.554768 |
| C12 | H13 | 1.090211 |
| C12 | H14 | 1.084414 |
| O15 | H56 | 1.010503 |
| O17 | Ag57 | 2.267715 |
| O19 | H20 | 0.962459 |
| C21 | C45 | 1.497510 |
| C21 | H22 | 1.092362 |
| C21 | H23 | 1.088133 |
| C24 | C26 | 1.526200 |
| C24 | C30 | 1.525252 |
| C24 | H25 | 1.092826 |
| C26 | H27 | 1.094148 |
| C26 | H29 | 1.090465 |
| C26 | H28 | 1.089414 |
| C30 | H31 | 1.091859 |
| C30 | H32 | 1.090275 |
| C30 | H33 | 1.090070 |
| C34 | Ag57 | 2.305054 |
| C34 | C36 | 1.365844 |
| C34 | H35 | 1.087035 |
| C36 | C37 | 1.506407 |
| C36 | C41 | 1.504569 |
| C37 | H39 | 1.092744 |
| C37 | H40 | 1.090159 |
| C37 | H38 | 1.088978 |
| C41 | H44 | 1.093258 |
| C41 | H42 | 1.089717 |
| C41 | H43 | 1.087969 |
| C45 | C47 | 1.335832 |
| C45 | H46 | 1.087300 |
| C47 | C52 | 1.501443 |
| C47 | C48 | 1.501046 |
| C48 | H49 | 1.092154 |
| C48 | H51 | 1.092098 |
| C48 | H50 | 1.088827 |
| C52 | H55 | 1.092139 |
| C52 | H53 | 1.092016 |
| C52 | H54 | 1.086957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35173595 | Eh |
| Nuclear Repulsion | 2882.73357292 | Eh |
| Electronic Energy | -4224.08530886 | Eh |
| One Electron Energy | -7598.41511595 | Eh |
| Two Electron Energy | 3374.32980709 | Eh |
| Potential Energy | -2587.02152085 | Eh |
| Kinetic Energy | 1245.66978490 | Eh |
| Virial Ratio | 2.07681165 | |
| Dispersion correction | -0.033404747 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 144.70683 | -146.96991 | -2.26307 |
| y | 117.68395 | -119.57154 | -1.88759 |
| z | 76.23323 | -75.80429 | 0.42895 |
| μ [Debye] | 7.56948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35173595 | Eh |
| Final Single Point Energy | -1341.3951713 | |
| Nuclear Repulsion | 2882.73357292 | Eh |
| Zero point vibrational energy | 0.48110848 | Eh |
| Dispersion correction | -0.033404747 | Eh |
| Total enthalpy | -1340.88269352 | Eh |
| Final Gibbs free energy | -1340.97140059 | Eh |
Report data
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