GENERAL INFO
| Title: | oxytetracycline_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452214 |
| 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 | 0.964006 |
| O1 | C14 | 1.415905 |
| O2 | C15 | 1.408530 |
| O2 | H56 | 0.965825 |
| O3 | H42 | 0.964703 |
| O3 | C17 | 1.420873 |
| O4 | C19 | 1.247401 |
| O5 | C20 | 1.326640 |
| O5 | H50 | 0.978790 |
| O6 | H55 | 1.015566 |
| O6 | C23 | 1.320961 |
| O7 | C22 | 1.223630 |
| O8 | C30 | 1.341708 |
| O8 | H54 | 0.971942 |
| O9 | C31 | 1.257626 |
| N10 | C16 | 1.443090 |
| N10 | C29 | 1.445045 |
| N10 | C28 | 1.445573 |
| N11 | C31 | 1.309423 |
| N11 | H53 | 1.015448 |
| C12 | H34 | 1.095194 |
| C12 | C16 | 1.542040 |
| C12 | C15 | 1.523134 |
| C12 | C14 | 1.535153 |
| C13 | H35 | 1.097479 |
| C13 | C14 | 1.554352 |
| C13 | C17 | 1.538776 |
| C13 | C18 | 1.506508 |
| C14 | H36 | 1.087908 |
| C15 | C20 | 1.507389 |
| C15 | C19 | 1.527506 |
| C16 | H37 | 1.099172 |
| C16 | C22 | 1.532068 |
| C17 | C25 | 1.524603 |
| C17 | C21 | 1.530126 |
| C18 | C23 | 1.376739 |
| C18 | C19 | 1.419176 |
| C20 | C24 | 1.353000 |
| C21 | C26 | 1.411160 |
| C21 | C27 | 1.380882 |
| C22 | C24 | 1.450909 |
| C23 | C26 | 1.449891 |
| C24 | C31 | 1.515105 |
| C25 | H38 | 1.088248 |
| C25 | H40 | 1.089657 |
| C25 | H39 | 1.090389 |
| C26 | C30 | 1.409637 |
| C27 | H43 | 1.079364 |
| C27 | C32 | 1.393507 |
| C28 | H45 | 1.092803 |
| C28 | H46 | 1.090112 |
| C28 | H44 | 1.095987 |
| C29 | H47 | 1.091987 |
| C29 | H49 | 1.090131 |
| C29 | H48 | 1.097130 |
| C30 | C33 | 1.394619 |
| C32 | H51 | 1.082016 |
| C32 | C33 | 1.376245 |
| C33 | H52 | 1.082304 |
Solvation input
| CPCM Dielectric | -0.18862978Eh |
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 | -1639.05762342 | Eh |
| Nuclear Repulsion | 3787.29092001 | Eh |
| Electronic Energy | -5426.34854344 | Eh |
| One Electron Energy | -9802.30515599 | Eh |
| Two Electron Energy | 4375.95661256 | Eh |
| Potential Energy | -3271.30844331 | Eh |
| Kinetic Energy | 1632.25081989 | Eh |
| Virial Ratio | 2.00417019 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.55864 | 3.00095 | 11.55959 |
| y | 25.89155 | -21.66854 | 4.22301 |
| z | -1.59294 | 5.02124 | 3.42829 |
| μ [Debye] | 32.47251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.05762342 | Eh |
| Dispersion correction | -0.0383217 | Eh |
| Final Single Point Energy | -1639.09594512 | Eh |
| CPCM Dielectric | -0.18862978 | Eh |
| Nuclear Repulsion | 3787.29092001 | Eh |
Report data
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