GENERAL INFO
| Title: | oxytetracycline_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446489 |
| 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 | 0.964297 |
| O1 | C14 | 1.415555 |
| O2 | C15 | 1.407426 |
| O2 | H50 | 0.976340 |
| O3 | C17 | 1.420944 |
| O3 | H42 | 0.965308 |
| O4 | C19 | 1.247210 |
| O5 | C20 | 1.237224 |
| O6 | H56 | 1.018570 |
| O6 | C23 | 1.321737 |
| O7 | C22 | 1.242320 |
| O8 | C30 | 1.341830 |
| O8 | H55 | 0.972313 |
| O9 | C31 | 1.238450 |
| N10 | C16 | 1.458119 |
| N10 | C28 | 1.447212 |
| N10 | C29 | 1.446358 |
| N11 | H53 | 1.009661 |
| N11 | H54 | 1.006722 |
| N11 | C31 | 1.344736 |
| C12 | H34 | 1.095188 |
| C12 | C16 | 1.529439 |
| C12 | C15 | 1.511845 |
| C12 | C14 | 1.533488 |
| C13 | H35 | 1.097991 |
| C13 | C14 | 1.555632 |
| C13 | C17 | 1.544954 |
| C13 | C18 | 1.509491 |
| C14 | H36 | 1.089906 |
| C15 | C19 | 1.520462 |
| C15 | C20 | 1.532936 |
| C16 | C22 | 1.538295 |
| C16 | H37 | 1.094986 |
| C17 | C25 | 1.522889 |
| C17 | C21 | 1.531889 |
| C18 | C23 | 1.375850 |
| C18 | C19 | 1.425820 |
| C20 | C24 | 1.419714 |
| C21 | C26 | 1.411429 |
| C21 | C27 | 1.381956 |
| C22 | C24 | 1.431821 |
| C23 | C26 | 1.451253 |
| C24 | C31 | 1.476170 |
| C25 | H40 | 1.088279 |
| C25 | H39 | 1.088980 |
| C25 | H38 | 1.088908 |
| C26 | C30 | 1.411320 |
| C27 | H43 | 1.079302 |
| C27 | C32 | 1.391780 |
| C28 | H44 | 1.090436 |
| C28 | H45 | 1.091502 |
| C28 | H46 | 1.098549 |
| C29 | H48 | 1.092338 |
| C29 | H49 | 1.089847 |
| C29 | H47 | 1.096047 |
| C30 | C33 | 1.393154 |
| C32 | H51 | 1.082006 |
| C32 | C33 | 1.376979 |
| C33 | H52 | 1.082287 |
Solvation input
| CPCM Dielectric | -0.14779381Eh |
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 | -1639.10744300 | Eh |
| Nuclear Repulsion | 3793.22337966 | Eh |
| Electronic Energy | -5432.33082266 | Eh |
| One Electron Energy | -9816.43924116 | Eh |
| Two Electron Energy | 4384.10841849 | Eh |
| Potential Energy | -3271.44459434 | Eh |
| Kinetic Energy | 1632.33715135 | Eh |
| Virial Ratio | 2.00414761 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.91860 | 2.12072 | 7.03932 |
| y | -24.90436 | 22.50612 | -2.39824 |
| z | 5.92243 | -4.60126 | 1.32117 |
| μ [Debye] | 19.19841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.107443 | Eh |
| Dispersion correction | -0.03822979 | Eh |
| Final Single Point Energy | -1639.14567279 | Eh |
| CPCM Dielectric | -0.14779381 | Eh |
| Nuclear Repulsion | 3793.22337966 | Eh |
Report data
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