GENERAL INFO
| Title: | oxytetracycline_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452223 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.964234 |
| O1 | C14 | 1.415882 |
| O2 | C15 | 1.407639 |
| O2 | H50 | 0.976273 |
| O3 | C17 | 1.421146 |
| O3 | H42 | 0.964714 |
| O4 | C19 | 1.248050 |
| O5 | C20 | 1.237549 |
| O6 | H56 | 1.017866 |
| O6 | C23 | 1.322451 |
| O7 | C22 | 1.242285 |
| O8 | C30 | 1.342149 |
| O8 | H55 | 0.972236 |
| O9 | C31 | 1.238484 |
| N10 | C16 | 1.458528 |
| N10 | C28 | 1.447116 |
| N10 | C29 | 1.446132 |
| N11 | H53 | 1.009590 |
| N11 | H54 | 1.006738 |
| N11 | C31 | 1.344627 |
| C12 | H34 | 1.095206 |
| C12 | C16 | 1.529010 |
| C12 | C15 | 1.511730 |
| C12 | C14 | 1.533960 |
| C13 | H35 | 1.097974 |
| C13 | C14 | 1.556064 |
| C13 | C17 | 1.539238 |
| C13 | C18 | 1.508987 |
| C14 | H36 | 1.089974 |
| C15 | C19 | 1.520704 |
| C15 | C20 | 1.533003 |
| C16 | C22 | 1.537878 |
| C16 | H37 | 1.095230 |
| C17 | C25 | 1.524637 |
| C17 | C21 | 1.530255 |
| C18 | C23 | 1.374686 |
| C18 | C19 | 1.423839 |
| C20 | C24 | 1.419854 |
| C21 | C26 | 1.411025 |
| C21 | C27 | 1.381162 |
| C22 | C24 | 1.432223 |
| C23 | C26 | 1.450913 |
| C24 | C31 | 1.476148 |
| C25 | H39 | 1.088210 |
| C25 | H38 | 1.089589 |
| C25 | H40 | 1.090427 |
| C26 | C30 | 1.409352 |
| C27 | H43 | 1.079476 |
| C27 | C32 | 1.393104 |
| C28 | H45 | 1.090518 |
| C28 | H46 | 1.091496 |
| C28 | H44 | 1.098519 |
| C29 | H48 | 1.092423 |
| C29 | H49 | 1.090016 |
| C29 | H47 | 1.096350 |
| C30 | C33 | 1.394393 |
| C32 | C33 | 1.376444 |
| C32 | H51 | 1.082018 |
| C33 | H52 | 1.082331 |
Solvation input
| CPCM Dielectric | -0.15250895Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.10706935 | Eh |
| Nuclear Repulsion | 3789.37915941 | Eh |
| Electronic Energy | -5428.48622876 | Eh |
| One Electron Energy | -9810.37506517 | Eh |
| Two Electron Energy | 4381.88883641 | Eh |
| Potential Energy | -3271.44878608 | Eh |
| Kinetic Energy | 1632.34171673 | Eh |
| Virial Ratio | 2.00414457 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.51921 | 2.36469 | 7.88390 |
| y | -26.19777 | 22.65418 | -3.54359 |
| z | 5.71665 | -4.38884 | 1.32780 |
| μ [Debye] | 22.22816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.10706935 | Eh |
| Dispersion correction | -0.03781087 | Eh |
| Final Single Point Energy | -1639.14488022 | Eh |
| CPCM Dielectric | -0.15250895 | Eh |
| Nuclear Repulsion | 3789.37915941 | Eh |
Report data
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