GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_72 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255287 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.547227 |
| C1 | C2 | 1.437587 |
| C1 | O18 | 1.231219 |
| C2 | C3 | 1.474190 |
| C2 | C11 | 1.407323 |
| C3 | C4 | 1.542365 |
| C3 | O16 | 1.207625 |
| C4 | C7 | 1.550070 |
| C4 | C5 | 1.500266 |
| C4 | H10 | 1.091454 |
| C5 | C6 | 1.528929 |
| C5 | O17 | 1.208438 |
| C6 | C21 | 1.523238 |
| C6 | O19 | 1.421797 |
| C7 | C34 | 1.518884 |
| C7 | H9 | 1.091927 |
| C7 | H8 | 1.085857 |
| C11 | C12 | 1.490203 |
| C11 | O15 | 1.294085 |
| C12 | C24 | 1.531110 |
| C12 | H14 | 1.096288 |
| C12 | H13 | 1.089630 |
| O15 | H56 | 0.998114 |
| O19 | H20 | 0.959907 |
| C21 | C45 | 1.511702 |
| C21 | H23 | 1.092142 |
| C21 | H22 | 1.087122 |
| C24 | C26 | 1.526774 |
| C24 | C30 | 1.525775 |
| C24 | H25 | 1.091744 |
| C26 | H29 | 1.093039 |
| C26 | H27 | 1.090938 |
| C26 | H28 | 1.089979 |
| C30 | H33 | 1.092691 |
| C30 | H32 | 1.091044 |
| C30 | H31 | 1.090007 |
| C34 | Ag57 | 2.354771 |
| C34 | C36 | 1.364532 |
| C34 | H35 | 1.088646 |
| C36 | Ag57 | 2.455614 |
| C36 | C37 | 1.509110 |
| C36 | C41 | 1.501280 |
| C37 | H38 | 1.092862 |
| C37 | H39 | 1.090866 |
| C37 | H40 | 1.089245 |
| C41 | H44 | 1.093547 |
| C41 | H42 | 1.089596 |
| C41 | H43 | 1.084996 |
| C45 | Ag57 | 2.359635 |
| C45 | C47 | 1.362900 |
| C45 | H46 | 1.087205 |
| C47 | C48 | 1.507575 |
| C47 | C52 | 1.503018 |
| C48 | H51 | 1.092737 |
| C48 | H49 | 1.090667 |
| C48 | H50 | 1.089206 |
| C52 | H53 | 1.093066 |
| C52 | H55 | 1.090159 |
| C52 | H54 | 1.086647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.25384577 | Eh |
| Nuclear Repulsion | 3138.18666271 | Eh |
| Electronic Energy | -4479.44050847 | Eh |
| One Electron Energy | -8104.83062771 | Eh |
| Two Electron Energy | 3625.39011924 | Eh |
| Potential Energy | -2587.34745435 | Eh |
| Kinetic Energy | 1246.09360858 | Eh |
| Virial Ratio | 2.07636684 | |
| Dispersion correction | -0.034287570 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -180.35014 | 183.04904 | 2.69890 |
| y | 40.34015 | -40.97111 | -0.63096 |
| z | -50.92840 | 51.69763 | 0.76924 |
| μ [Debye] | 7.31133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.25384577 | Eh |
| Nuclear Repulsion | 3138.18666271 | Eh |
| Zero point vibrational energy | 0.4811295 | Eh |
| Dispersion correction | -0.034287570 | Eh |
Report data
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