GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_17 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255116 |
| Program: | Orca 5.0.2 - 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 | 1.552488 |
| C1 | C2 | 1.452253 |
| C1 | O18 | 1.216513 |
| C2 | C3 | 1.444429 |
| C2 | C11 | 1.403197 |
| C3 | C4 | 1.514810 |
| C3 | O16 | 1.231454 |
| C4 | C7 | 1.551070 |
| C4 | C5 | 1.513301 |
| C4 | H10 | 1.090790 |
| C5 | C6 | 1.536205 |
| C5 | O17 | 1.204458 |
| C6 | C21 | 1.530970 |
| C6 | O19 | 1.417659 |
| C7 | C34 | 1.510575 |
| C7 | H9 | 1.093315 |
| C7 | H8 | 1.088298 |
| C11 | C12 | 1.485747 |
| C11 | O15 | 1.293266 |
| C12 | C24 | 1.546347 |
| C12 | H13 | 1.090701 |
| C12 | H14 | 1.088356 |
| O15 | H56 | 1.004468 |
| O19 | H20 | 0.960574 |
| C21 | C45 | 1.513350 |
| C21 | H23 | 1.092350 |
| C21 | H22 | 1.086885 |
| C24 | C26 | 1.525421 |
| C24 | C30 | 1.524102 |
| C24 | H25 | 1.094069 |
| C26 | H28 | 1.092084 |
| C26 | H27 | 1.091634 |
| C26 | H29 | 1.090886 |
| C30 | H33 | 1.092025 |
| C30 | H32 | 1.090638 |
| C30 | H31 | 1.090541 |
| C34 | Ag57 | 2.356997 |
| C34 | C36 | 1.366022 |
| C34 | H35 | 1.088110 |
| C36 | Ag57 | 2.399938 |
| C36 | C41 | 1.508580 |
| C36 | C37 | 1.503979 |
| C37 | H39 | 1.093137 |
| C37 | H40 | 1.089889 |
| C37 | H38 | 1.087556 |
| C41 | H44 | 1.092859 |
| C41 | H42 | 1.090827 |
| C41 | H43 | 1.089666 |
| C45 | Ag57 | 2.320164 |
| C45 | C47 | 1.365524 |
| C45 | H46 | 1.087153 |
| C47 | C48 | 1.508457 |
| C47 | C52 | 1.500231 |
| C48 | H51 | 1.092704 |
| C48 | H50 | 1.090953 |
| C48 | H49 | 1.089465 |
| C52 | H54 | 1.093289 |
| C52 | H53 | 1.090375 |
| C52 | H55 | 1.085020 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1341.37545215 | Eh |
| Nuclear Repulsion | 3144.96038833 | Eh |
| Electronic Energy | -4486.33584048 | Eh |
| One Electron Energy | -8119.65937439 | Eh |
| Two Electron Energy | 3633.32353391 | Eh |
| Potential Energy | -2586.67399305 | Eh |
| Kinetic Energy | 1245.29854090 | Eh |
| Virial Ratio | 2.07715171 | |
| Dispersion correction | -0.038358401 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 98.80363 | -100.74963 | -1.94600 |
| y | 1.18056 | -1.57501 | -0.39445 |
| z | 25.40429 | -26.83261 | -1.42833 |
| μ [Debye] | 6.21710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1341.37545215 | Eh |
| Final Single Point Energy | -1341.4138351 | |
| Nuclear Repulsion | 3144.96038833 | Eh |
| Zero point vibrational energy | 0.48171991 | Eh |
| Dispersion correction | -0.038358401 | Eh |
| Total enthalpy | -1340.90094986 | Eh |
| Final Gibbs free energy | -1340.98814584 | Eh |
Report data
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