GENERAL INFO
| Title: | oxytetracycline_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446453 |
| 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 | 1.422358 |
| O1 | H41 | 0.965094 |
| O2 | C15 | 1.409428 |
| O2 | H42 | 0.964728 |
| O3 | H43 | 0.972870 |
| O3 | C17 | 1.409660 |
| O4 | C19 | 1.234231 |
| O5 | C20 | 1.290509 |
| O5 | H51 | 1.040679 |
| O6 | C23 | 1.263235 |
| O7 | C22 | 1.226995 |
| O8 | C30 | 1.333062 |
| O8 | H56 | 1.012188 |
| O9 | C31 | 1.255869 |
| N10 | C29 | 1.444516 |
| N10 | C28 | 1.446279 |
| N10 | C16 | 1.449559 |
| N11 | C31 | 1.323963 |
| N11 | H54 | 1.010179 |
| N11 | H55 | 1.008051 |
| C12 | C15 | 1.530766 |
| C12 | H34 | 1.095640 |
| C12 | C16 | 1.532439 |
| C12 | C14 | 1.554015 |
| C13 | H35 | 1.091824 |
| C13 | C18 | 1.515441 |
| C13 | C14 | 1.530313 |
| C13 | C17 | 1.541051 |
| C14 | H36 | 1.096466 |
| C15 | C20 | 1.515638 |
| C15 | C19 | 1.554560 |
| C16 | C22 | 1.522956 |
| C16 | H37 | 1.099084 |
| C17 | C21 | 1.513438 |
| C17 | C25 | 1.532514 |
| C18 | C23 | 1.410265 |
| C18 | C19 | 1.418775 |
| C20 | C24 | 1.383353 |
| C21 | C27 | 1.385357 |
| C21 | C26 | 1.399265 |
| C22 | C24 | 1.446103 |
| C23 | C26 | 1.485307 |
| C24 | C31 | 1.472806 |
| C25 | H38 | 1.092348 |
| C25 | H39 | 1.091922 |
| C25 | H40 | 1.088798 |
| C26 | C30 | 1.410061 |
| C27 | C32 | 1.391726 |
| C27 | H44 | 1.081072 |
| C28 | H47 | 1.097200 |
| C28 | H46 | 1.092394 |
| C28 | H45 | 1.090640 |
| C29 | H50 | 1.092954 |
| C29 | H49 | 1.096860 |
| C29 | H48 | 1.090772 |
| C30 | C33 | 1.396447 |
| C32 | C33 | 1.381546 |
| C32 | H52 | 1.083273 |
| C33 | H53 | 1.083280 |
Solvation input
| CPCM Dielectric | -0.11603109Eh |
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 | -1639.09395346 | Eh |
| Nuclear Repulsion | 3787.19158337 | Eh |
| Electronic Energy | -5426.28553683 | Eh |
| One Electron Energy | -9805.84643515 | Eh |
| Two Electron Energy | 4379.56089833 | Eh |
| Potential Energy | -3271.45590406 | Eh |
| Kinetic Energy | 1632.36195060 | Eh |
| Virial Ratio | 2.00412409 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.00675 | 8.60602 | 1.59927 |
| y | -5.27231 | 4.25933 | -1.01297 |
| z | 20.18457 | -15.55128 | 4.63329 |
| μ [Debye] | 12.72200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09395346 | Eh |
| Dispersion correction | -0.0372748 | Eh |
| Final Single Point Energy | -1639.13122825 | Eh |
| CPCM Dielectric | -0.11603109 | Eh |
| Nuclear Repulsion | 3787.19158337 | Eh |
Report data
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