GENERAL INFO
| Title: | CHLORTETRACYCLINE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286085 |
| 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 | 1.742536 |
| O2 | C13 | 1.428079 |
| O2 | H38 | 0.964501 |
| O3 | C19 | 1.416196 |
| O3 | H45 | 0.960134 |
| O4 | C18 | 1.265092 |
| O5 | C20 | 1.327361 |
| O5 | H46 | 0.972346 |
| O6 | C24 | 1.314330 |
| O6 | H47 | 1.004509 |
| O7 | C21 | 1.203233 |
| O8 | C30 | 1.331496 |
| O8 | H52 | 0.963498 |
| O9 | C29 | 1.214688 |
| N10 | C16 | 1.517730 |
| N10 | C26 | 1.495562 |
| N10 | C27 | 1.486448 |
| N10 | H53 | 1.027370 |
| N11 | C29 | 1.340245 |
| N11 | H51 | 1.004965 |
| N11 | H50 | 1.001757 |
| C12 | C14 | 1.528214 |
| C12 | C16 | 1.526858 |
| C12 | C13 | 1.525292 |
| C12 | H33 | 1.092687 |
| C13 | C20 | 1.534018 |
| C13 | C18 | 1.528543 |
| C14 | C15 | 1.527765 |
| C14 | H35 | 1.089766 |
| C14 | H34 | 1.089448 |
| C15 | C19 | 1.549870 |
| C15 | C17 | 1.502041 |
| C15 | H36 | 1.096034 |
| C16 | C21 | 1.530043 |
| C16 | H37 | 1.089548 |
| C17 | C18 | 1.395877 |
| C17 | C24 | 1.391575 |
| C19 | C23 | 1.541593 |
| C19 | C54 | 1.537640 |
| C20 | C22 | 1.345934 |
| C21 | C22 | 1.463379 |
| C22 | C29 | 1.508492 |
| C23 | C25 | 1.424559 |
| C23 | C28 | 1.383362 |
| C24 | C25 | 1.444594 |
| C25 | C30 | 1.415453 |
| C26 | H42 | 1.090406 |
| C26 | H41 | 1.087587 |
| C26 | H43 | 1.086614 |
| C27 | H40 | 1.087479 |
| C27 | H44 | 1.086640 |
| C27 | H39 | 1.085284 |
| C28 | C31 | 1.396220 |
| C30 | C32 | 1.392847 |
| C31 | C32 | 1.366693 |
| C31 | H48 | 1.081700 |
| C32 | H49 | 1.080694 |
| C54 | H55 | 1.090198 |
| C54 | H57 | 1.088807 |
| C54 | H56 | 1.082851 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2024.26775215 | Eh |
| Nuclear Repulsion | 3908.14960808 | Eh |
| Electronic Energy | -5932.41736023 | Eh |
| One Electron Energy | -10520.68105058 | Eh |
| Two Electron Energy | 4588.26369035 | Eh |
| Potential Energy | -4040.28850297 | Eh |
| Kinetic Energy | 2016.02075083 | Eh |
| Virial Ratio | 2.00409073 | |
| Dispersion correction | -0.038115430 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.29947 | 24.73945 | -1.56002 |
| y | -3.90297 | 4.14354 | 0.24057 |
| z | -17.91614 | 15.22994 | -2.68620 |
| μ [Debye] | 7.91933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2024.26775215 | Eh |
| Final Single Point Energy | -2024.31096124 | |
| Nuclear Repulsion | 3908.14960808 | Eh |
| Zero point vibrational energy | 0.45786518 | Eh |
| Dispersion correction | -0.038115430 | Eh |
| Total enthalpy | -2023.82242839 | Eh |
| Final Gibbs free energy | -2023.90774048 | Eh |
Report data
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