GENERAL INFO
| Title: | oxytetracycline_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446455 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.421008 |
| O1 | H41 | 0.965589 |
| O2 | C15 | 1.410676 |
| O2 | H42 | 0.965010 |
| O3 | C17 | 1.409339 |
| O3 | H43 | 0.972970 |
| O4 | C19 | 1.234963 |
| O5 | C20 | 1.291105 |
| O5 | H51 | 1.038898 |
| O6 | C23 | 1.262035 |
| O7 | C22 | 1.226729 |
| O8 | C30 | 1.333258 |
| O8 | H56 | 1.010857 |
| O9 | C31 | 1.255577 |
| N10 | C28 | 1.445616 |
| N10 | C29 | 1.448481 |
| N10 | C16 | 1.450915 |
| N11 | C31 | 1.324125 |
| N11 | H54 | 1.010456 |
| N11 | H55 | 1.007960 |
| C12 | C15 | 1.531700 |
| C12 | H34 | 1.095703 |
| C12 | C16 | 1.532680 |
| C12 | C14 | 1.554147 |
| C13 | C17 | 1.541756 |
| C13 | H35 | 1.091679 |
| C13 | C14 | 1.531306 |
| C13 | C18 | 1.516457 |
| C14 | H36 | 1.097097 |
| C15 | C20 | 1.515673 |
| C15 | C19 | 1.552831 |
| C16 | C22 | 1.521996 |
| C16 | H37 | 1.099227 |
| C17 | C25 | 1.532571 |
| C17 | C21 | 1.513083 |
| C18 | C23 | 1.411599 |
| C18 | C19 | 1.418129 |
| C20 | C24 | 1.382414 |
| C21 | C27 | 1.385448 |
| C21 | C26 | 1.399001 |
| C22 | C24 | 1.446677 |
| C23 | C26 | 1.484322 |
| C24 | C31 | 1.473683 |
| C25 | H38 | 1.088909 |
| C25 | H40 | 1.091883 |
| C25 | H39 | 1.092351 |
| C26 | C30 | 1.410021 |
| C27 | H44 | 1.081092 |
| C27 | C32 | 1.391676 |
| C28 | H47 | 1.092759 |
| C28 | H46 | 1.096620 |
| C28 | H45 | 1.090853 |
| C29 | H48 | 1.096284 |
| C29 | H50 | 1.092418 |
| C29 | H49 | 1.090644 |
| C30 | C33 | 1.396140 |
| C32 | C33 | 1.381644 |
| C32 | H52 | 1.083251 |
| C33 | H53 | 1.083279 |
Solvation input
| CPCM Dielectric | -0.11564164Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.09386747 | Eh |
| Nuclear Repulsion | 3778.23205582 | Eh |
| Electronic Energy | -5417.32592328 | Eh |
| One Electron Energy | -9787.88759711 | Eh |
| Two Electron Energy | 4370.56167383 | Eh |
| Potential Energy | -3271.45968712 | Eh |
| Kinetic Energy | 1632.36581965 | Eh |
| Virial Ratio | 2.00412165 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.51570 | 8.21559 | 1.69989 |
| y | -5.22408 | 4.16055 | -1.06353 |
| z | 20.62226 | -15.97063 | 4.65163 |
| μ [Debye] | 12.87525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09386747 | Eh |
| Dispersion correction | -0.03704852 | Eh |
| Final Single Point Energy | -1639.13091598 | Eh |
| CPCM Dielectric | -0.11564164 | Eh |
| Nuclear Repulsion | 3778.23205582 | Eh |
Report data
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