GENERAL INFO
| Title: | oxytetracycline_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446435 |
| 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 | 1.414586 |
| O1 | H41 | 0.964276 |
| O2 | C15 | 1.407097 |
| O2 | H42 | 0.964768 |
| O3 | H43 | 0.965608 |
| O3 | C17 | 1.422302 |
| O4 | C19 | 1.238026 |
| O5 | C20 | 1.289943 |
| O5 | H51 | 1.036773 |
| O6 | C23 | 1.263438 |
| O7 | C22 | 1.225631 |
| O8 | H56 | 1.013878 |
| O8 | C30 | 1.331840 |
| O9 | C31 | 1.255575 |
| N10 | C28 | 1.445720 |
| N10 | C29 | 1.444028 |
| N10 | C16 | 1.441785 |
| N11 | C31 | 1.324686 |
| N11 | H54 | 1.009769 |
| N11 | H55 | 1.007892 |
| C12 | H34 | 1.096541 |
| C12 | C15 | 1.516584 |
| C12 | C16 | 1.540792 |
| C12 | C14 | 1.527417 |
| C13 | C14 | 1.555933 |
| C13 | C18 | 1.521048 |
| C13 | H35 | 1.099558 |
| C13 | C17 | 1.548057 |
| C14 | H36 | 1.090095 |
| C15 | C20 | 1.509101 |
| C15 | C19 | 1.544889 |
| C16 | C22 | 1.531191 |
| C16 | H37 | 1.098075 |
| C17 | C25 | 1.527938 |
| C17 | C21 | 1.522066 |
| C18 | C23 | 1.409908 |
| C18 | C19 | 1.415714 |
| C20 | C24 | 1.383797 |
| C21 | C27 | 1.387058 |
| C21 | C26 | 1.398968 |
| C22 | C24 | 1.451432 |
| C23 | C26 | 1.482275 |
| C24 | C31 | 1.470738 |
| C25 | H40 | 1.089764 |
| C25 | H39 | 1.090577 |
| C25 | H38 | 1.089865 |
| C26 | C30 | 1.411350 |
| C27 | H44 | 1.080098 |
| C27 | C32 | 1.391419 |
| C28 | H45 | 1.091329 |
| C28 | H46 | 1.096244 |
| C28 | H47 | 1.093032 |
| C29 | H50 | 1.097485 |
| C29 | H49 | 1.092436 |
| C29 | H48 | 1.090106 |
| C30 | C33 | 1.395195 |
| C32 | H52 | 1.083021 |
| C32 | C33 | 1.379327 |
| C33 | H53 | 1.083175 |
Solvation input
| CPCM Dielectric | -0.11946903Eh |
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 | -1639.09231900 | Eh |
| Nuclear Repulsion | 3789.41679273 | Eh |
| Electronic Energy | -5428.50911173 | Eh |
| One Electron Energy | -9810.78846212 | Eh |
| Two Electron Energy | 4382.27935040 | Eh |
| Potential Energy | -3271.46024287 | Eh |
| Kinetic Energy | 1632.36792387 | Eh |
| Virial Ratio | 2.00411941 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.43039 | 8.37738 | 0.94700 |
| y | -2.02066 | 3.15239 | 1.13173 |
| z | 26.36498 | -21.77311 | 4.59187 |
| μ [Debye] | 12.25950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.092319 | Eh |
| Dispersion correction | -0.03812028 | Eh |
| Final Single Point Energy | -1639.13043928 | Eh |
| CPCM Dielectric | -0.11946903 | Eh |
| Nuclear Repulsion | 3789.41679273 | Eh |
Report data
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