GENERAL INFO
| Title: | CHLORTETRACYCLINE_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286084 |
| 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 | 1.744756 |
| O2 | C13 | 1.419217 |
| O2 | H38 | 0.972455 |
| O3 | C19 | 1.417864 |
| O3 | H45 | 0.960024 |
| O4 | C18 | 1.243344 |
| O5 | C20 | 1.229126 |
| O6 | C24 | 1.320818 |
| O6 | H47 | 0.998323 |
| O7 | C21 | 1.227837 |
| O8 | C30 | 1.334386 |
| O8 | H52 | 0.963995 |
| O9 | C29 | 1.294728 |
| O9 | H46 | 1.005262 |
| N10 | C16 | 1.522763 |
| N10 | C26 | 1.488875 |
| N10 | C27 | 1.486012 |
| N10 | H53 | 1.033314 |
| N11 | C29 | 1.313760 |
| N11 | H50 | 1.012625 |
| N11 | H51 | 1.005502 |
| C12 | C14 | 1.530549 |
| C12 | C16 | 1.526176 |
| C12 | C13 | 1.520692 |
| C12 | H33 | 1.094154 |
| C13 | C20 | 1.543130 |
| C13 | C18 | 1.524626 |
| C14 | C15 | 1.532993 |
| C14 | H34 | 1.089751 |
| C14 | H35 | 1.089549 |
| C15 | C19 | 1.548667 |
| C15 | C17 | 1.503036 |
| C15 | H36 | 1.096205 |
| C16 | C21 | 1.539662 |
| C16 | H37 | 1.090093 |
| C17 | C18 | 1.411187 |
| C17 | C24 | 1.375705 |
| C19 | C23 | 1.542328 |
| C19 | C54 | 1.537035 |
| C20 | C22 | 1.436083 |
| C21 | C22 | 1.426128 |
| C22 | C29 | 1.438853 |
| C23 | C25 | 1.421942 |
| C23 | C28 | 1.385103 |
| C24 | C25 | 1.453323 |
| C25 | C30 | 1.411586 |
| C26 | H43 | 1.086866 |
| C26 | H41 | 1.086352 |
| C26 | H42 | 1.085688 |
| C27 | H40 | 1.087692 |
| C27 | H44 | 1.086818 |
| C27 | H39 | 1.085434 |
| C28 | C31 | 1.394197 |
| C30 | C32 | 1.392785 |
| C31 | C32 | 1.367901 |
| C31 | H48 | 1.081589 |
| C32 | H49 | 1.080765 |
| C54 | H55 | 1.090169 |
| C54 | H57 | 1.088649 |
| C54 | H56 | 1.082673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2024.30208885 | Eh |
| Nuclear Repulsion | 3959.33468415 | Eh |
| Electronic Energy | -5983.63677300 | Eh |
| One Electron Energy | -10623.83484514 | Eh |
| Two Electron Energy | 4640.19807213 | Eh |
| Potential Energy | -4041.45991884 | Eh |
| Kinetic Energy | 2017.15782999 | Eh |
| Virial Ratio | 2.00354175 | |
| Dispersion correction | -0.037221778 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.75524 | 26.10243 | -4.65281 |
| y | 3.73059 | -3.58767 | 0.14291 |
| z | -19.69999 | 17.24754 | -2.45245 |
| μ [Debye] | 13.37371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2024.30208885 | Eh |
| Final Single Point Energy | -2024.33931061 | |
| Nuclear Repulsion | 3959.33468415 | Eh |
| Zero point vibrational energy | 0.45873829 | Eh |
| Dispersion correction | -0.037221778 | Eh |
| Total enthalpy | -2023.85077516 | Eh |
| Final Gibbs free energy | -2023.93446407 | Eh |
Report data
This HTML file
