GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_60 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255312 |
| 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 | 1.558048 |
| C1 | C2 | 1.460515 |
| C1 | O18 | 1.209724 |
| C2 | C3 | 1.451018 |
| C2 | C11 | 1.411350 |
| C3 | C4 | 1.523738 |
| C3 | O16 | 1.232356 |
| C4 | C7 | 1.548182 |
| C4 | C5 | 1.504441 |
| C4 | H10 | 1.092224 |
| C5 | C6 | 1.524624 |
| C5 | O17 | 1.203626 |
| C6 | C21 | 1.522860 |
| C6 | O19 | 1.430837 |
| C7 | C34 | 1.506415 |
| C7 | H9 | 1.092438 |
| C7 | H8 | 1.086158 |
| C11 | C12 | 1.485130 |
| C11 | O15 | 1.291413 |
| C12 | C24 | 1.547102 |
| C12 | H13 | 1.090806 |
| C12 | H14 | 1.087944 |
| O15 | H56 | 1.005319 |
| O19 | H20 | 0.959947 |
| C21 | C45 | 1.513769 |
| C21 | H22 | 1.089668 |
| C21 | H23 | 1.089239 |
| C24 | C26 | 1.524925 |
| C24 | C30 | 1.524199 |
| C24 | H25 | 1.092430 |
| C26 | H29 | 1.092135 |
| C26 | H27 | 1.091257 |
| C26 | H28 | 1.090125 |
| C30 | H33 | 1.092437 |
| C30 | H32 | 1.090654 |
| C30 | H31 | 1.090175 |
| C34 | Ag57 | 2.383629 |
| C34 | C36 | 1.364188 |
| C34 | H35 | 1.088527 |
| C36 | Ag57 | 2.413977 |
| C36 | C37 | 1.508471 |
| C36 | C41 | 1.505511 |
| C37 | H39 | 1.092807 |
| C37 | H38 | 1.090745 |
| C37 | H40 | 1.089071 |
| C41 | H43 | 1.093044 |
| C41 | H42 | 1.089953 |
| C41 | H44 | 1.087814 |
| C45 | Ag57 | 2.376065 |
| C45 | C47 | 1.361698 |
| C45 | H46 | 1.086311 |
| C47 | C48 | 1.508847 |
| C47 | C52 | 1.503274 |
| C48 | H49 | 1.092709 |
| C48 | H51 | 1.090909 |
| C48 | H50 | 1.089123 |
| C52 | H55 | 1.092823 |
| C52 | H53 | 1.090475 |
| C52 | H54 | 1.086187 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.05286682 | Eh |
| Nuclear Repulsion | 3199.86078479 | Eh |
| Electronic Energy | -4540.91365161 | Eh |
| One Electron Energy | -8226.24873291 | Eh |
| Two Electron Energy | 3685.33508130 | Eh |
| Potential Energy | -2588.02721271 | Eh |
| Kinetic Energy | 1246.97434589 | Eh |
| Virial Ratio | 2.07544543 | |
| Dispersion correction | -0.034731076 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -178.53809 | 181.42203 | 2.88393 |
| y | 18.80528 | -19.45972 | -0.65444 |
| z | -2.79644 | 1.71094 | -1.08550 |
| μ [Debye] | 8.00714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.05286682 | Eh |
| Final Single Point Energy | -1341.41560744 | |
| Nuclear Repulsion | 3199.86078479 | Eh |
| Zero point vibrational energy | 0.48160309 | Eh |
| Dispersion correction | -0.034731076 | Eh |
| Total enthalpy | -1340.90275665 | Eh |
| Final Gibbs free energy | -1340.99017315 | Eh |
Report data
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