GENERAL INFO
| Title: | oxytetracycline_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396035 |
| 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 | 0.964577 |
| O1 | C14 | 1.412876 |
| O2 | H42 | 0.966376 |
| O2 | C15 | 1.404945 |
| O3 | H43 | 0.973576 |
| O3 | C17 | 1.418358 |
| O4 | C19 | 1.247292 |
| O5 | C20 | 1.290117 |
| O5 | H51 | 1.049309 |
| O6 | C23 | 1.319784 |
| O6 | H52 | 1.013243 |
| O7 | C22 | 1.223863 |
| O8 | H57 | 0.971116 |
| O8 | C30 | 1.341693 |
| O9 | C31 | 1.259296 |
| N10 | C16 | 1.446221 |
| N10 | C28 | 1.454145 |
| N10 | C29 | 1.450760 |
| N11 | C31 | 1.320856 |
| N11 | H56 | 1.008563 |
| N11 | H55 | 1.009325 |
| C12 | C15 | 1.521545 |
| C12 | H34 | 1.095465 |
| C12 | C16 | 1.544847 |
| C12 | C14 | 1.532713 |
| C13 | C14 | 1.554211 |
| C13 | C18 | 1.508196 |
| C13 | C17 | 1.545508 |
| C13 | H35 | 1.097042 |
| C14 | H36 | 1.088113 |
| C15 | C20 | 1.513107 |
| C15 | C19 | 1.528691 |
| C16 | C22 | 1.530287 |
| C16 | H37 | 1.098996 |
| C17 | C21 | 1.527967 |
| C17 | C25 | 1.526871 |
| C18 | C23 | 1.377578 |
| C18 | C19 | 1.419093 |
| C20 | C24 | 1.380365 |
| C21 | C27 | 1.380307 |
| C21 | C26 | 1.411318 |
| C22 | C24 | 1.453021 |
| C23 | C26 | 1.449775 |
| C24 | C31 | 1.471154 |
| C25 | H38 | 1.089058 |
| C25 | H39 | 1.088956 |
| C25 | H40 | 1.089900 |
| C26 | C30 | 1.410015 |
| C27 | H44 | 1.079183 |
| C27 | C32 | 1.393321 |
| C28 | H45 | 1.093277 |
| C28 | H47 | 1.090534 |
| C28 | H46 | 1.091814 |
| C29 | H49 | 1.089789 |
| C29 | H50 | 1.090732 |
| C29 | H48 | 1.095324 |
| C30 | C33 | 1.394114 |
| C32 | H53 | 1.081977 |
| C32 | C33 | 1.375891 |
| C33 | H54 | 1.082304 |
Solvation input
| CPCM Dielectric | -0.05889028Eh |
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 | -1639.56676599 | Eh |
| Nuclear Repulsion | 3838.57565397 | Eh |
| Electronic Energy | -5478.14241996 | Eh |
| One Electron Energy | -9878.47798601 | Eh |
| Two Electron Energy | 4400.33556605 | Eh |
| Potential Energy | -3272.31544500 | Eh |
| Kinetic Energy | 1632.74867901 | Eh |
| Virial Ratio | 2.00417583 | |
| Dispersion correction | -0.039096188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.85290 | 6.54702 | -0.30588 |
| y | -0.21582 | 0.60574 | 0.38993 |
| z | 24.19912 | -23.24021 | 0.95891 |
| μ [Debye] | 2.74364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56676599 | Eh |
| Final Single Point Energy | -1639.60586218 | |
| CPCM Dielectric | -0.05889028 | Eh |
| Nuclear Repulsion | 3838.57565397 | Eh |
| Dispersion correction | -0.039096188 | Eh |
Report data
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