GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_105 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255154 |
| Program: | Orca 5.0.1 - 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 | 1.538069 |
| C1 | C2 | 1.461260 |
| C1 | O18 | 1.223096 |
| C2 | C11 | 1.489128 |
| C2 | C3 | 1.361856 |
| C3 | C4 | 1.495606 |
| C3 | O16 | 1.323820 |
| C4 | C7 | 1.550982 |
| C4 | C5 | 1.514403 |
| C4 | H10 | 1.094390 |
| C5 | C6 | 1.535372 |
| C5 | O17 | 1.200304 |
| C6 | C21 | 1.529565 |
| C6 | O19 | 1.415971 |
| C7 | C34 | 1.504258 |
| C7 | H9 | 1.094057 |
| C7 | H8 | 1.092454 |
| C11 | C12 | 1.501290 |
| C11 | O15 | 1.225481 |
| C12 | C24 | 1.544139 |
| C12 | H13 | 1.091730 |
| C12 | H14 | 1.087841 |
| O15 | Ag57 | 2.251546 |
| O16 | H56 | 0.961425 |
| O18 | Ag57 | 2.267065 |
| O19 | H20 | 0.961729 |
| C21 | C45 | 1.500299 |
| C21 | H22 | 1.090505 |
| C21 | H23 | 1.089424 |
| C24 | C30 | 1.526321 |
| C24 | C26 | 1.523975 |
| C24 | H25 | 1.093180 |
| C26 | H29 | 1.092412 |
| C26 | H27 | 1.090623 |
| C26 | H28 | 1.090104 |
| C30 | H32 | 1.092838 |
| C30 | H33 | 1.092508 |
| C30 | H31 | 1.089805 |
| C34 | C36 | 1.330739 |
| C34 | H35 | 1.085077 |
| C36 | C41 | 1.500367 |
| C36 | C37 | 1.500256 |
| C37 | H39 | 1.092830 |
| C37 | H40 | 1.092030 |
| C37 | H38 | 1.088310 |
| C41 | H44 | 1.093187 |
| C41 | H42 | 1.092117 |
| C41 | H43 | 1.088878 |
| C45 | C47 | 1.333572 |
| C45 | H46 | 1.087270 |
| C47 | C48 | 1.501007 |
| C47 | C52 | 1.500093 |
| C48 | H50 | 1.092522 |
| C48 | H51 | 1.092210 |
| C48 | H49 | 1.089331 |
| C52 | H55 | 1.092482 |
| C52 | H53 | 1.091732 |
| C52 | H54 | 1.086921 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.33263354 | Eh |
| Nuclear Repulsion | 2871.75193412 | Eh |
| Electronic Energy | -4213.08456766 | Eh |
| One Electron Energy | -7576.92116072 | Eh |
| Two Electron Energy | 3363.83659305 | Eh |
| Potential Energy | -2587.06560131 | Eh |
| Kinetic Energy | 1245.73296777 | Eh |
| Virial Ratio | 2.07674170 | |
| Dispersion correction | -0.037164618 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -198.27366 | 198.72500 | 0.45134 |
| y | 123.28833 | -122.66179 | 0.62654 |
| z | 129.80855 | -131.05386 | -1.24531 |
| μ [Debye] | 3.72445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.33263354 | Eh |
| Final Single Point Energy | -1341.37390419 | |
| Nuclear Repulsion | 2871.75193412 | Eh |
| Zero point vibrational energy | 0.48002925 | Eh |
| Dispersion correction | -0.037164618 | Eh |
| Total enthalpy | -1340.86125623 | Eh |
| Final Gibbs free energy | -1340.95224373 | Eh |
Report data
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