GENERAL INFO
| Title: | oxytetracycline_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446441 |
| 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 | H41 | 0.966271 |
| O1 | C14 | 1.416956 |
| O2 | C15 | 1.406954 |
| O2 | H42 | 0.964377 |
| O3 | H43 | 0.963539 |
| O3 | C17 | 1.418422 |
| O4 | C19 | 1.234267 |
| O5 | C20 | 1.292078 |
| O5 | H51 | 1.035120 |
| O6 | C23 | 1.263864 |
| O7 | C22 | 1.225475 |
| O8 | C30 | 1.332757 |
| O8 | H56 | 1.011399 |
| O9 | C31 | 1.255173 |
| N10 | C28 | 1.442567 |
| N10 | C29 | 1.442495 |
| N10 | C16 | 1.439289 |
| N11 | H54 | 1.010095 |
| N11 | H55 | 1.007916 |
| N11 | C31 | 1.324762 |
| C12 | H34 | 1.095851 |
| C12 | C15 | 1.531383 |
| C12 | C16 | 1.542623 |
| C12 | C14 | 1.545055 |
| C13 | C14 | 1.539920 |
| C13 | C17 | 1.539484 |
| C13 | H35 | 1.093056 |
| C13 | C18 | 1.511237 |
| C14 | H36 | 1.096705 |
| C15 | C20 | 1.515584 |
| C15 | C19 | 1.555431 |
| C16 | C22 | 1.528497 |
| C16 | H37 | 1.099072 |
| C17 | C25 | 1.531464 |
| C17 | C21 | 1.512475 |
| C18 | C23 | 1.407554 |
| C18 | C19 | 1.418345 |
| C20 | C24 | 1.381178 |
| C21 | C27 | 1.385987 |
| C21 | C26 | 1.397844 |
| C22 | C24 | 1.449553 |
| C23 | C26 | 1.485188 |
| C24 | C31 | 1.472243 |
| C25 | H40 | 1.092213 |
| C25 | H38 | 1.093129 |
| C25 | H39 | 1.089048 |
| C26 | C30 | 1.409764 |
| C27 | H44 | 1.081523 |
| C27 | C32 | 1.391532 |
| C28 | H47 | 1.090011 |
| C28 | H46 | 1.097824 |
| C28 | H45 | 1.092862 |
| C29 | H48 | 1.091293 |
| C29 | H49 | 1.096928 |
| C29 | H50 | 1.093522 |
| C30 | C33 | 1.396344 |
| C32 | C33 | 1.381133 |
| C32 | H52 | 1.083143 |
| C33 | H53 | 1.083230 |
Solvation input
| CPCM Dielectric | -0.12024443Eh |
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 | -1639.09278789 | Eh |
| Nuclear Repulsion | 3800.97744359 | Eh |
| Electronic Energy | -5440.07023148 | Eh |
| One Electron Energy | -9834.94816893 | Eh |
| Two Electron Energy | 4394.87793745 | Eh |
| Potential Energy | -3271.44655849 | Eh |
| Kinetic Energy | 1632.35377060 | Eh |
| Virial Ratio | 2.00412840 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.06790 | 9.95192 | -1.11597 |
| y | -4.34145 | 4.86653 | 0.52508 |
| z | 17.68971 | -14.07058 | 3.61913 |
| μ [Debye] | 9.71858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09278789 | Eh |
| Dispersion correction | -0.03731786 | Eh |
| Final Single Point Energy | -1639.13010575 | Eh |
| CPCM Dielectric | -0.12024443 | Eh |
| Nuclear Repulsion | 3800.97744359 | Eh |
Report data
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