GENERAL INFO
| Title: | oxytetracycline_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271094 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.413834 |
| O1 | H41 | 0.963912 |
| O2 | C15 | 1.403098 |
| O2 | H42 | 0.966084 |
| O3 | C17 | 1.420456 |
| O3 | H43 | 0.964528 |
| O4 | C19 | 1.246958 |
| O5 | C20 | 1.290209 |
| O5 | H51 | 1.042161 |
| O6 | C23 | 1.319788 |
| O6 | H52 | 1.012640 |
| O7 | C22 | 1.227070 |
| O8 | C30 | 1.341874 |
| O8 | H57 | 0.971605 |
| O9 | C31 | 1.258332 |
| N10 | C16 | 1.452961 |
| N10 | C28 | 1.448061 |
| N10 | C29 | 1.447249 |
| N11 | C31 | 1.321667 |
| N11 | H55 | 1.009373 |
| N11 | H56 | 1.008451 |
| C12 | C14 | 1.537830 |
| C12 | C16 | 1.535146 |
| C12 | C15 | 1.521583 |
| C12 | H34 | 1.095226 |
| C13 | C14 | 1.555459 |
| C13 | C17 | 1.539913 |
| C13 | C18 | 1.506753 |
| C13 | H35 | 1.097538 |
| C14 | H36 | 1.089361 |
| C15 | C19 | 1.526389 |
| C15 | C20 | 1.507709 |
| C16 | C22 | 1.533719 |
| C16 | H37 | 1.096434 |
| C17 | C21 | 1.530900 |
| C17 | C25 | 1.523717 |
| C18 | C19 | 1.416149 |
| C18 | C23 | 1.377291 |
| C20 | C24 | 1.378877 |
| C21 | C26 | 1.411422 |
| C21 | C27 | 1.380459 |
| C22 | C24 | 1.447857 |
| C23 | C26 | 1.448905 |
| C24 | C31 | 1.469538 |
| C25 | H39 | 1.090589 |
| C25 | H40 | 1.089554 |
| C25 | H38 | 1.088138 |
| C26 | C30 | 1.409061 |
| C27 | C32 | 1.393932 |
| C27 | H44 | 1.079544 |
| C28 | H47 | 1.097637 |
| C28 | H46 | 1.091222 |
| C28 | H45 | 1.090701 |
| C29 | H48 | 1.096358 |
| C29 | H49 | 1.091950 |
| C29 | H50 | 1.089840 |
| C30 | C33 | 1.394538 |
| C32 | C33 | 1.376294 |
| C32 | H53 | 1.082054 |
| C33 | H54 | 1.082308 |
Solvation input
| CPCM Dielectric | -0.06192434Eh |
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 | -1639.56655999 | Eh |
| Nuclear Repulsion | 3818.47544497 | Eh |
| Electronic Energy | -5458.04200497 | Eh |
| One Electron Energy | -9839.52651250 | Eh |
| Two Electron Energy | 4381.48450753 | Eh |
| Potential Energy | -3272.31713866 | Eh |
| Kinetic Energy | 1632.75057867 | Eh |
| Virial Ratio | 2.00417454 | |
| Dispersion correction | -0.038273957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.49776 | 3.68873 | -1.80903 |
| y | 1.64303 | -1.37042 | 0.27261 |
| z | 24.62402 | -23.79097 | 0.83305 |
| μ [Debye] | 5.10951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56655999 | Eh |
| CPCM Dielectric | -0.06192434 | Eh |
| Nuclear Repulsion | 3818.47544497 | Eh |
| Dispersion correction | -0.038273957 | Eh |
Report data
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