GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255107 |
| 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 | 1.543708 |
| C1 | C2 | 1.435830 |
| C1 | O18 | 1.220238 |
| C2 | C3 | 1.454172 |
| C2 | C11 | 1.405309 |
| C3 | C4 | 1.522526 |
| C3 | O16 | 1.228248 |
| C4 | C7 | 1.545070 |
| C4 | C5 | 1.501929 |
| C4 | H10 | 1.101806 |
| C5 | C6 | 1.513042 |
| C5 | O17 | 1.219348 |
| C6 | C21 | 1.564552 |
| C6 | O19 | 1.409434 |
| C7 | C34 | 1.502915 |
| C7 | H8 | 1.089586 |
| C7 | H9 | 1.088380 |
| C11 | C12 | 1.486387 |
| C11 | O15 | 1.292226 |
| C12 | C24 | 1.547269 |
| C12 | H13 | 1.090718 |
| C12 | H14 | 1.087231 |
| O15 | H56 | 1.003186 |
| O17 | Ag57 | 2.299998 |
| O19 | Ag57 | 2.309500 |
| O19 | H20 | 0.981322 |
| C21 | C45 | 1.498134 |
| C21 | H23 | 1.092214 |
| C21 | H22 | 1.089724 |
| C24 | C26 | 1.524712 |
| C24 | C30 | 1.524398 |
| C24 | H25 | 1.094408 |
| C26 | H27 | 1.091811 |
| C26 | H29 | 1.090296 |
| C26 | H28 | 1.090293 |
| C30 | H33 | 1.092163 |
| C30 | H32 | 1.090396 |
| C30 | H31 | 1.090248 |
| C34 | C36 | 1.331829 |
| C34 | H35 | 1.083799 |
| C36 | C41 | 1.502162 |
| C36 | C37 | 1.501196 |
| C37 | H38 | 1.092601 |
| C37 | H40 | 1.092540 |
| C37 | H39 | 1.088521 |
| C41 | H42 | 1.092652 |
| C41 | H44 | 1.092422 |
| C41 | H43 | 1.088501 |
| C45 | C47 | 1.333179 |
| C45 | H46 | 1.087193 |
| C47 | C48 | 1.499356 |
| C47 | C52 | 1.497422 |
| C48 | H51 | 1.093199 |
| C48 | H50 | 1.091503 |
| C48 | H49 | 1.088821 |
| C52 | H54 | 1.092996 |
| C52 | H55 | 1.091437 |
| C52 | H53 | 1.087436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.35108327 | Eh |
| Nuclear Repulsion | 2913.93366682 | Eh |
| Electronic Energy | -4255.28475010 | Eh |
| One Electron Energy | -7660.83798147 | Eh |
| Two Electron Energy | 3405.55323137 | Eh |
| Potential Energy | -2587.08463832 | Eh |
| Kinetic Energy | 1245.73355505 | Eh |
| Virial Ratio | 2.07675600 | |
| Dispersion correction | -0.037788285 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -202.22195 | 203.37225 | 1.15029 |
| y | 218.84460 | -220.78605 | -1.94145 |
| z | 26.61401 | -26.62624 | -0.01223 |
| μ [Debye] | 5.73600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.35108327 | Eh |
| Nuclear Repulsion | 2913.93366682 | Eh |
| Zero point vibrational energy | 0.48126839 | Eh |
| Dispersion correction | -0.037788285 | Eh |
Report data
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