GENERAL INFO
| Title: | oxytetracycline_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452215 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.963912 |
| O1 | C14 | 1.415732 |
| O2 | C15 | 1.409054 |
| O2 | H56 | 0.965853 |
| O3 | H42 | 0.964578 |
| O3 | C17 | 1.420011 |
| O4 | C19 | 1.246836 |
| O5 | C20 | 1.327441 |
| O5 | H50 | 0.978732 |
| O6 | H55 | 1.013026 |
| O6 | C23 | 1.321333 |
| O7 | C22 | 1.223200 |
| O8 | C30 | 1.342210 |
| O8 | H54 | 0.971179 |
| O9 | C31 | 1.257708 |
| N10 | C28 | 1.445343 |
| N10 | C16 | 1.442209 |
| N10 | C29 | 1.445026 |
| N11 | C31 | 1.309306 |
| N11 | H53 | 1.015417 |
| C12 | H34 | 1.095321 |
| C12 | C16 | 1.542960 |
| C12 | C15 | 1.522605 |
| C12 | C14 | 1.536026 |
| C13 | H35 | 1.097507 |
| C13 | C14 | 1.553733 |
| C13 | C17 | 1.539922 |
| C13 | C18 | 1.506529 |
| C14 | H36 | 1.087899 |
| C15 | C20 | 1.507319 |
| C15 | C19 | 1.528043 |
| C16 | H37 | 1.099538 |
| C16 | C22 | 1.530905 |
| C17 | C25 | 1.524189 |
| C17 | C21 | 1.531024 |
| C18 | C23 | 1.376032 |
| C18 | C19 | 1.418940 |
| C20 | C24 | 1.352353 |
| C21 | C26 | 1.410781 |
| C21 | C27 | 1.381129 |
| C22 | C24 | 1.451609 |
| C23 | C26 | 1.450307 |
| C24 | C31 | 1.514839 |
| C25 | H38 | 1.088286 |
| C25 | H40 | 1.089599 |
| C25 | H39 | 1.090469 |
| C26 | C30 | 1.409133 |
| C27 | H43 | 1.079382 |
| C27 | C32 | 1.393345 |
| C28 | H45 | 1.092759 |
| C28 | H46 | 1.090352 |
| C28 | H44 | 1.096088 |
| C29 | H48 | 1.096855 |
| C29 | H47 | 1.091924 |
| C29 | H49 | 1.090335 |
| C30 | C33 | 1.394488 |
| C32 | H51 | 1.082035 |
| C32 | C33 | 1.376454 |
| C33 | H52 | 1.082322 |
Solvation input
| CPCM Dielectric | -0.18862899Eh |
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 | -1639.05759765 | Eh |
| Nuclear Repulsion | 3784.34162321 | Eh |
| Electronic Energy | -5423.39922087 | Eh |
| One Electron Energy | -9796.39311104 | Eh |
| Two Electron Energy | 4372.99389017 | Eh |
| Potential Energy | -3271.30510111 | Eh |
| Kinetic Energy | 1632.24750345 | Eh |
| Virial Ratio | 2.00417222 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.55834 | 3.14045 | 11.69879 |
| y | 25.89615 | -21.73855 | 4.15761 |
| z | -2.02765 | 5.19602 | 3.16837 |
| μ [Debye] | 32.56934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.05759765 | Eh |
| Dispersion correction | -0.03827795 | Eh |
| Final Single Point Energy | -1639.0958756 | Eh |
| CPCM Dielectric | -0.18862899 | Eh |
| Nuclear Repulsion | 3784.34162321 | Eh |
Report data
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