GENERAL INFO
| Title: | oxytetracycline_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452222 |
| 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 | 0.964744 |
| O1 | C14 | 1.413726 |
| O2 | C15 | 1.405058 |
| O2 | H50 | 0.978100 |
| O3 | C17 | 1.419211 |
| O3 | H42 | 0.964748 |
| O4 | C19 | 1.244674 |
| O5 | C20 | 1.234104 |
| O6 | C23 | 1.320891 |
| O6 | H56 | 1.023372 |
| O7 | C22 | 1.241161 |
| O8 | C30 | 1.336795 |
| O8 | H55 | 0.972939 |
| O9 | C31 | 1.232657 |
| N10 | C16 | 1.454956 |
| N10 | C28 | 1.444654 |
| N10 | C29 | 1.443583 |
| N11 | H53 | 1.010214 |
| N11 | H54 | 1.006698 |
| N11 | C31 | 1.349249 |
| C12 | H34 | 1.095463 |
| C12 | C16 | 1.529324 |
| C12 | C15 | 1.511329 |
| C12 | C14 | 1.533229 |
| C13 | H35 | 1.098151 |
| C13 | C14 | 1.556918 |
| C13 | C17 | 1.544918 |
| C13 | C18 | 1.508898 |
| C14 | H36 | 1.090945 |
| C15 | C19 | 1.519554 |
| C15 | C20 | 1.534807 |
| C16 | C22 | 1.540247 |
| C16 | H37 | 1.095553 |
| C17 | C25 | 1.523214 |
| C17 | C21 | 1.532854 |
| C18 | C23 | 1.374003 |
| C18 | C19 | 1.428679 |
| C20 | C24 | 1.421226 |
| C21 | C26 | 1.411055 |
| C21 | C27 | 1.382441 |
| C22 | C24 | 1.431175 |
| C23 | C26 | 1.452345 |
| C24 | C31 | 1.479212 |
| C25 | H40 | 1.088523 |
| C25 | H39 | 1.089334 |
| C25 | H38 | 1.089314 |
| C26 | C30 | 1.411805 |
| C27 | H43 | 1.079589 |
| C27 | C32 | 1.391599 |
| C28 | H44 | 1.090793 |
| C28 | H45 | 1.092341 |
| C28 | H46 | 1.099219 |
| C29 | H49 | 1.090241 |
| C29 | H48 | 1.093195 |
| C29 | H47 | 1.096795 |
| C30 | C33 | 1.393720 |
| C32 | H51 | 1.082473 |
| C32 | C33 | 1.376975 |
| C33 | H52 | 1.082666 |
Solvation input
| CPCM Dielectric | -0.12063645Eh |
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 | -1639.09675826 | Eh |
| Nuclear Repulsion | 3792.75195696 | Eh |
| Electronic Energy | -5431.84871522 | Eh |
| One Electron Energy | -9815.34136304 | Eh |
| Two Electron Energy | 4383.49264782 | Eh |
| Potential Energy | -3271.45250976 | Eh |
| Kinetic Energy | 1632.35575150 | Eh |
| Virial Ratio | 2.00412962 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.13136 | 1.50493 | 6.63629 |
| y | -25.00764 | 22.76778 | -2.23986 |
| z | 5.98130 | -4.81726 | 1.16404 |
| μ [Debye] | 18.04718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09675826 | Eh |
| Dispersion correction | -0.03818704 | Eh |
| Final Single Point Energy | -1639.1349453 | Eh |
| CPCM Dielectric | -0.12063645 | Eh |
| Nuclear Repulsion | 3792.75195696 | Eh |
Report data
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