GENERAL INFO
| Title: | oxytetracycline_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396033 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.965241 |
| O1 | C14 | 1.424413 |
| O2 | C15 | 1.405538 |
| O2 | H42 | 0.970905 |
| O3 | H43 | 0.964557 |
| O3 | C17 | 1.419634 |
| O4 | C19 | 1.246085 |
| O5 | H51 | 1.038788 |
| O5 | C20 | 1.289208 |
| O6 | C23 | 1.320808 |
| O6 | H52 | 1.013586 |
| O7 | C22 | 1.227129 |
| O8 | H57 | 0.971693 |
| O8 | C30 | 1.341361 |
| O9 | C31 | 1.257755 |
| N10 | C16 | 1.455270 |
| N10 | C29 | 1.448197 |
| N10 | C28 | 1.448962 |
| N11 | C31 | 1.322115 |
| N11 | H56 | 1.008397 |
| N11 | H55 | 1.009310 |
| C12 | C15 | 1.521794 |
| C12 | H34 | 1.096727 |
| C12 | C16 | 1.532225 |
| C12 | C14 | 1.534024 |
| C13 | C14 | 1.548606 |
| C13 | H35 | 1.097130 |
| C13 | C18 | 1.506613 |
| C13 | C17 | 1.536884 |
| C14 | H36 | 1.091496 |
| C15 | C20 | 1.506236 |
| C15 | C19 | 1.528018 |
| C16 | H37 | 1.095400 |
| C16 | C22 | 1.532861 |
| C17 | C21 | 1.529763 |
| C17 | C25 | 1.524652 |
| C18 | C23 | 1.376368 |
| C18 | C19 | 1.419277 |
| C20 | C24 | 1.380308 |
| C21 | C27 | 1.380548 |
| C21 | C26 | 1.411746 |
| C22 | C24 | 1.447542 |
| C23 | C26 | 1.449632 |
| C24 | C31 | 1.470032 |
| C25 | H38 | 1.088374 |
| C25 | H40 | 1.089617 |
| C25 | H39 | 1.090282 |
| C26 | C30 | 1.410010 |
| C27 | H44 | 1.079465 |
| C27 | C32 | 1.393582 |
| C28 | H46 | 1.091044 |
| C28 | H45 | 1.090563 |
| C28 | H47 | 1.097650 |
| C29 | H49 | 1.091856 |
| C29 | H48 | 1.096024 |
| C29 | H50 | 1.089399 |
| C30 | C33 | 1.394718 |
| C32 | H53 | 1.082015 |
| C32 | C33 | 1.375919 |
| C33 | H54 | 1.082329 |
Solvation input
| CPCM Dielectric | -0.06911916Eh |
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 | -1639.56633058 | Eh |
| Nuclear Repulsion | 3824.45659550 | Eh |
| Electronic Energy | -5464.02292607 | Eh |
| One Electron Energy | -9851.56924807 | Eh |
| Two Electron Energy | 4387.54632200 | Eh |
| Potential Energy | -3272.32821742 | Eh |
| Kinetic Energy | 1632.76188685 | Eh |
| Virial Ratio | 2.00416744 | |
| Dispersion correction | -0.038255169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.63442 | 3.61752 | -2.01690 |
| y | 1.53030 | -1.13135 | 0.39894 |
| z | 27.39322 | -23.65032 | 3.74289 |
| μ [Debye] | 10.85449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56633058 | Eh |
| Final Single Point Energy | -1639.60458574 | |
| CPCM Dielectric | -0.06911916 | Eh |
| Nuclear Repulsion | 3824.4565955 | Eh |
| Dispersion correction | -0.038255169 | Eh |
Report data
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