GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_29 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255520 |
| Program: | Orca 5.0.1 - 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 | 1.537745 |
| C1 | C2 | 1.437378 |
| C1 | O18 | 1.230185 |
| C2 | C3 | 1.454191 |
| C2 | C11 | 1.417284 |
| C3 | C4 | 1.519800 |
| C3 | O16 | 1.231996 |
| C4 | C7 | 1.546057 |
| C4 | C5 | 1.501004 |
| C4 | H10 | 1.097240 |
| C5 | C6 | 1.523249 |
| C5 | O17 | 1.203661 |
| C6 | C21 | 1.556913 |
| C6 | O19 | 1.398890 |
| C7 | C34 | 1.501202 |
| C7 | H8 | 1.089875 |
| C7 | H9 | 1.086909 |
| C11 | C12 | 1.487806 |
| C11 | O15 | 1.285083 |
| C12 | C24 | 1.546258 |
| C12 | H13 | 1.090584 |
| C12 | H14 | 1.086653 |
| O15 | H56 | 1.016159 |
| O18 | Ag57 | 2.335456 |
| O19 | H20 | 0.970766 |
| C21 | C45 | 1.510391 |
| C21 | H23 | 1.091660 |
| C21 | H22 | 1.089552 |
| C24 | C26 | 1.525092 |
| C24 | C30 | 1.524379 |
| C24 | H25 | 1.094288 |
| C26 | H29 | 1.091608 |
| C26 | H27 | 1.091040 |
| C26 | H28 | 1.090370 |
| C30 | H31 | 1.091816 |
| C30 | H33 | 1.091222 |
| C30 | H32 | 1.090541 |
| C34 | C36 | 1.332785 |
| C34 | H35 | 1.087780 |
| C36 | C37 | 1.502036 |
| C36 | C41 | 1.499965 |
| C37 | H40 | 1.092645 |
| C37 | H39 | 1.092281 |
| C37 | H38 | 1.089005 |
| C41 | H42 | 1.092324 |
| C41 | H44 | 1.092249 |
| C41 | H43 | 1.086124 |
| C45 | C47 | 1.355973 |
| C45 | H46 | 1.087527 |
| C47 | C52 | 1.506424 |
| C47 | C48 | 1.503185 |
| C48 | H50 | 1.092933 |
| C48 | H49 | 1.090186 |
| C48 | H51 | 1.086810 |
| C52 | H53 | 1.092640 |
| C52 | H54 | 1.090579 |
| C52 | H55 | 1.089277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36787293 | Eh |
| Nuclear Repulsion | 2943.39503616 | Eh |
| Electronic Energy | -4284.76290910 | Eh |
| One Electron Energy | -7718.87441788 | Eh |
| Two Electron Energy | 3434.11150878 | Eh |
| Potential Energy | -2587.08958467 | Eh |
| Kinetic Energy | 1245.72171174 | Eh |
| Virial Ratio | 2.07677972 | |
| Dispersion correction | -0.035072087 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 156.37082 | -158.73979 | -2.36897 |
| y | 75.83499 | -76.69294 | -0.85795 |
| z | 80.70555 | -80.40191 | 0.30363 |
| μ [Debye] | 6.45051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36787293 | Eh |
| Nuclear Repulsion | 2943.39503616 | Eh |
| Zero point vibrational energy | 0.48103713 | Eh |
| Dispersion correction | -0.035072087 | Eh |
Report data
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