GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255103 |
| 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 | 1.538577 |
| C1 | C2 | 1.455006 |
| C1 | O18 | 1.213747 |
| C2 | C3 | 1.439168 |
| C2 | C11 | 1.408627 |
| C3 | C4 | 1.527309 |
| C3 | O16 | 1.237289 |
| C4 | C7 | 1.533888 |
| C4 | C5 | 1.518894 |
| C4 | H10 | 1.100111 |
| C5 | C6 | 1.531304 |
| C5 | O17 | 1.201085 |
| C6 | C21 | 1.555186 |
| C6 | O19 | 1.393769 |
| C7 | C34 | 1.515331 |
| C7 | H8 | 1.090393 |
| C7 | H9 | 1.087067 |
| C11 | C12 | 1.490287 |
| C11 | O15 | 1.292613 |
| C12 | C24 | 1.529836 |
| C12 | H14 | 1.096387 |
| C12 | H13 | 1.092152 |
| O15 | H56 | 1.001299 |
| O19 | H20 | 0.966461 |
| C21 | C45 | 1.507667 |
| C21 | H22 | 1.094588 |
| C21 | H23 | 1.088352 |
| C24 | C26 | 1.527131 |
| C24 | C30 | 1.526738 |
| C24 | H25 | 1.092728 |
| C26 | H27 | 1.092723 |
| C26 | H29 | 1.089933 |
| C26 | H28 | 1.089711 |
| C30 | H31 | 1.092471 |
| C30 | H33 | 1.091422 |
| C30 | H32 | 1.089839 |
| C34 | Ag57 | 2.307808 |
| C34 | C36 | 1.366091 |
| C34 | H35 | 1.087039 |
| C36 | Ag57 | 2.458279 |
| C36 | C41 | 1.508718 |
| C36 | C37 | 1.500978 |
| C37 | H39 | 1.093224 |
| C37 | H38 | 1.090362 |
| C37 | H40 | 1.085624 |
| C41 | H44 | 1.092718 |
| C41 | H43 | 1.090890 |
| C41 | H42 | 1.089451 |
| C45 | Ag57 | 2.346088 |
| C45 | C47 | 1.367662 |
| C45 | H46 | 1.087832 |
| C47 | Ag57 | 2.389101 |
| C47 | C52 | 1.508194 |
| C47 | C48 | 1.504036 |
| C48 | H49 | 1.093246 |
| C48 | H50 | 1.089841 |
| C48 | H51 | 1.087456 |
| C52 | H54 | 1.092924 |
| C52 | H53 | 1.090727 |
| C52 | H55 | 1.089305 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.36980934 | Eh |
| Nuclear Repulsion | 3066.87179186 | Eh |
| Electronic Energy | -4408.24160120 | Eh |
| One Electron Energy | -7963.53601636 | Eh |
| Two Electron Energy | 3555.29441516 | Eh |
| Potential Energy | -2586.70206174 | Eh |
| Kinetic Energy | 1245.33225240 | Eh |
| Virial Ratio | 2.07711802 | |
| Dispersion correction | -0.035039046 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 131.54806 | -133.10359 | -1.55553 |
| y | -49.63607 | 50.19324 | 0.55717 |
| z | -23.10563 | 25.08458 | 1.97895 |
| μ [Debye] | 6.55290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.36980934 | Eh |
| Nuclear Repulsion | 3066.87179186 | Eh |
| Zero point vibrational energy | 0.48126012 | Eh |
| Dispersion correction | -0.035039046 | Eh |
Report data
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