GENERAL INFO
| Title: | oxytetracycline_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446459 |
| 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 | 1.413242 |
| O1 | H41 | 0.964113 |
| O2 | H42 | 0.979162 |
| O2 | C15 | 1.401211 |
| O3 | H43 | 0.966764 |
| O3 | C17 | 1.417892 |
| O4 | C19 | 1.242834 |
| O5 | C20 | 1.293428 |
| O5 | H51 | 1.031167 |
| O6 | C23 | 1.257648 |
| O7 | C22 | 1.222672 |
| O8 | C30 | 1.330987 |
| O8 | H56 | 1.010379 |
| O9 | C31 | 1.254102 |
| N10 | C28 | 1.444646 |
| N10 | C29 | 1.443385 |
| N10 | C16 | 1.445924 |
| N11 | H54 | 1.008934 |
| N11 | C31 | 1.326259 |
| N11 | H55 | 1.007864 |
| C12 | C15 | 1.516009 |
| C12 | H34 | 1.097273 |
| C12 | C16 | 1.552564 |
| C12 | C14 | 1.537873 |
| C13 | C14 | 1.536406 |
| C13 | C18 | 1.515979 |
| C13 | H35 | 1.100184 |
| C13 | C17 | 1.549504 |
| C14 | H36 | 1.095831 |
| C15 | C20 | 1.515639 |
| C15 | C19 | 1.542282 |
| C16 | C22 | 1.529487 |
| C16 | H37 | 1.098217 |
| C17 | C21 | 1.532654 |
| C17 | C25 | 1.521309 |
| C18 | C23 | 1.417514 |
| C18 | C19 | 1.401915 |
| C20 | C24 | 1.378821 |
| C21 | C27 | 1.386386 |
| C21 | C26 | 1.404985 |
| C22 | C24 | 1.454240 |
| C23 | C26 | 1.482633 |
| C24 | C31 | 1.468187 |
| C25 | H38 | 1.088115 |
| C25 | H40 | 1.088433 |
| C25 | H39 | 1.089882 |
| C26 | C30 | 1.411523 |
| C27 | H44 | 1.080270 |
| C27 | C32 | 1.392076 |
| C28 | H47 | 1.098555 |
| C28 | H45 | 1.092021 |
| C28 | H46 | 1.089197 |
| C29 | H48 | 1.090864 |
| C29 | H50 | 1.100896 |
| C29 | H49 | 1.091702 |
| C30 | C33 | 1.395154 |
| C32 | H52 | 1.083052 |
| C32 | C33 | 1.378894 |
| C33 | H53 | 1.083187 |
Solvation input
| CPCM Dielectric | -0.11598283Eh |
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 | -1639.09356970 | Eh |
| Nuclear Repulsion | 3775.90052529 | Eh |
| Electronic Energy | -5414.99409499 | Eh |
| One Electron Energy | -9782.82169041 | Eh |
| Two Electron Energy | 4367.82759543 | Eh |
| Potential Energy | -3271.47695726 | Eh |
| Kinetic Energy | 1632.38338756 | Eh |
| Virial Ratio | 2.00411067 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.31442 | 0.04212 | 0.35654 |
| y | -1.07317 | -0.95439 | -2.02756 |
| z | 23.67905 | -19.70179 | 3.97725 |
| μ [Debye] | 11.38336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.0935697 | Eh |
| Dispersion correction | -0.03766651 | Eh |
| Final Single Point Energy | -1639.13123621 | Eh |
| CPCM Dielectric | -0.11598283 | Eh |
| Nuclear Repulsion | 3775.90052529 | Eh |
Report data
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