GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_64 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255304 |
| Program: | Orca 5.0.2 - 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 | 1.561998 |
| C1 | C2 | 1.461519 |
| C1 | O18 | 1.208948 |
| C2 | C3 | 1.450965 |
| C2 | C11 | 1.410685 |
| C3 | C4 | 1.528958 |
| C3 | O16 | 1.231479 |
| C4 | C7 | 1.552265 |
| C4 | C5 | 1.501240 |
| C4 | H10 | 1.090737 |
| C5 | C6 | 1.522331 |
| C5 | O17 | 1.208594 |
| C6 | C21 | 1.523019 |
| C6 | O19 | 1.422896 |
| C7 | C34 | 1.518995 |
| C7 | H9 | 1.092026 |
| C7 | H8 | 1.085876 |
| C11 | C12 | 1.485332 |
| C11 | O15 | 1.291756 |
| C12 | C24 | 1.546871 |
| C12 | H13 | 1.090831 |
| C12 | H14 | 1.088028 |
| O15 | H56 | 1.004142 |
| O19 | H20 | 0.959759 |
| C21 | C45 | 1.511474 |
| C21 | H23 | 1.091934 |
| C21 | H22 | 1.087000 |
| C24 | C26 | 1.524959 |
| C24 | C30 | 1.524163 |
| C24 | H25 | 1.092413 |
| C26 | H29 | 1.092126 |
| C26 | H27 | 1.091267 |
| C26 | H28 | 1.090170 |
| C30 | H33 | 1.092455 |
| C30 | H32 | 1.090651 |
| C30 | H31 | 1.090191 |
| C34 | Ag57 | 2.360300 |
| C34 | C36 | 1.363954 |
| C34 | H35 | 1.088409 |
| C36 | Ag57 | 2.456129 |
| C36 | C37 | 1.509028 |
| C36 | C41 | 1.501632 |
| C37 | H38 | 1.092914 |
| C37 | H39 | 1.090849 |
| C37 | H40 | 1.089259 |
| C41 | H44 | 1.093572 |
| C41 | H42 | 1.089454 |
| C41 | H43 | 1.085345 |
| C45 | Ag57 | 2.355231 |
| C45 | C47 | 1.363175 |
| C45 | H46 | 1.087413 |
| C47 | C48 | 1.507642 |
| C47 | C52 | 1.502837 |
| C48 | H51 | 1.092715 |
| C48 | H49 | 1.090647 |
| C48 | H50 | 1.089233 |
| C52 | H53 | 1.093070 |
| C52 | H55 | 1.090194 |
| C52 | H54 | 1.086468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.17599964 | Eh |
| Nuclear Repulsion | 3191.67800017 | Eh |
| Electronic Energy | -4532.85399981 | Eh |
| One Electron Energy | -8211.02832195 | Eh |
| Two Electron Energy | 3678.17432214 | Eh |
| Potential Energy | -2587.68165790 | Eh |
| Kinetic Energy | 1246.50565826 | Eh |
| Virial Ratio | 2.07594859 | |
| Dispersion correction | -0.035075051 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -182.07985 | 184.97552 | 2.89567 |
| y | 6.64962 | -6.96228 | -0.31266 |
| z | -21.27008 | 21.45761 | 0.18752 |
| μ [Debye] | 7.41832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.17599964 | Eh |
| Final Single Point Energy | -1341.4101815 | |
| Nuclear Repulsion | 3191.67800017 | Eh |
| Zero point vibrational energy | 0.48157132 | Eh |
| Dispersion correction | -0.035075051 | Eh |
| Total enthalpy | -1340.89724582 | Eh |
| Final Gibbs free energy | -1340.98497781 | Eh |
Report data
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