GENERAL INFO
| Title: | CHLORTETRACYCLINE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286086 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C22H24ClN2O8 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C28 | 1.726873 |
| O2 | C13 | 1.409020 |
| O2 | H38 | 0.979117 |
| O3 | C19 | 1.420505 |
| O3 | H45 | 0.958023 |
| O4 | C18 | 1.323981 |
| O4 | H46 | 0.993465 |
| O5 | C20 | 1.253562 |
| O6 | C24 | 1.313364 |
| O6 | H47 | 0.981056 |
| O7 | C21 | 1.220309 |
| O8 | C30 | 1.326140 |
| O8 | H52 | 0.961953 |
| O9 | C29 | 1.299701 |
| O9 | H53 | 0.994126 |
| N10 | C16 | 1.477884 |
| N10 | C27 | 1.462627 |
| N10 | C26 | 1.462306 |
| N11 | C29 | 1.310757 |
| N11 | H50 | 1.015514 |
| N11 | H51 | 1.005473 |
| C12 | C16 | 1.530260 |
| C12 | C13 | 1.524803 |
| C12 | C14 | 1.520398 |
| C12 | H33 | 1.092110 |
| C13 | C20 | 1.548323 |
| C13 | C18 | 1.515837 |
| C14 | C15 | 1.528690 |
| C14 | H35 | 1.091867 |
| C14 | H34 | 1.088208 |
| C15 | C19 | 1.552594 |
| C15 | C17 | 1.507183 |
| C15 | H36 | 1.096370 |
| C16 | C21 | 1.527331 |
| C16 | H37 | 1.097495 |
| C17 | C24 | 1.418335 |
| C17 | C18 | 1.367547 |
| C19 | C54 | 1.538721 |
| C19 | C23 | 1.538684 |
| C20 | C22 | 1.404813 |
| C21 | C22 | 1.451297 |
| C22 | C29 | 1.436121 |
| C23 | C25 | 1.437950 |
| C23 | C28 | 1.379687 |
| C24 | C25 | 1.426628 |
| C25 | C30 | 1.424120 |
| C26 | H41 | 1.096397 |
| C26 | H42 | 1.088787 |
| C26 | H43 | 1.088216 |
| C27 | H40 | 1.097540 |
| C27 | H44 | 1.088617 |
| C27 | H39 | 1.088361 |
| C28 | C31 | 1.403882 |
| C30 | C32 | 1.392914 |
| C31 | C32 | 1.363258 |
| C31 | H48 | 1.081845 |
| C32 | H49 | 1.080621 |
| C54 | H55 | 1.088748 |
| C54 | H57 | 1.086450 |
| C54 | H56 | 1.082464 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2024.26747407 | Eh |
| Nuclear Repulsion | 3909.94304778 | Eh |
| Electronic Energy | -5934.21052185 | Eh |
| One Electron Energy | -10523.95029735 | Eh |
| Two Electron Energy | 4589.73977550 | Eh |
| Potential Energy | -4040.27825882 | Eh |
| Kinetic Energy | 2016.01078475 | Eh |
| Virial Ratio | 2.00409556 | |
| Dispersion correction | -0.037266654 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.99433 | 28.60779 | -0.38653 |
| y | -5.40715 | 6.09401 | 0.68686 |
| z | -16.62479 | 16.53190 | -0.09289 |
| μ [Debye] | 2.01718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2024.26747407 | Eh |
| Final Single Point Energy | -2024.309616 | |
| Nuclear Repulsion | 3909.94304778 | Eh |
| Zero point vibrational energy | 0.45637953 | Eh |
| Dispersion correction | -0.037266654 | Eh |
| Total enthalpy | -2023.82308608 | Eh |
| Final Gibbs free energy | -2023.90749985 | Eh |
Report data
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