GENERAL INFO
| Title: | oxytetracycline_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446451 |
| 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 | 0.965222 |
| O1 | C14 | 1.418327 |
| O2 | C15 | 1.402804 |
| O2 | H42 | 0.964994 |
| O3 | H43 | 0.963602 |
| O3 | C17 | 1.417687 |
| O4 | C19 | 1.230689 |
| O5 | C20 | 1.290913 |
| O5 | H51 | 1.029931 |
| O6 | C23 | 1.264879 |
| O7 | C22 | 1.225850 |
| O8 | C30 | 1.333191 |
| O8 | H56 | 1.010053 |
| O9 | C31 | 1.254279 |
| N10 | C29 | 1.442556 |
| N10 | C28 | 1.441818 |
| N10 | C16 | 1.438582 |
| N11 | H54 | 1.010291 |
| N11 | H55 | 1.007835 |
| N11 | C31 | 1.325352 |
| C12 | H34 | 1.097469 |
| C12 | C15 | 1.534011 |
| C12 | C16 | 1.543158 |
| C12 | C14 | 1.538126 |
| C13 | C14 | 1.540907 |
| C13 | C17 | 1.535612 |
| C13 | H35 | 1.093910 |
| C13 | C18 | 1.508917 |
| C14 | H36 | 1.095999 |
| C15 | C20 | 1.514120 |
| C15 | C19 | 1.558471 |
| C16 | H37 | 1.098280 |
| C16 | C22 | 1.528349 |
| C17 | C21 | 1.512664 |
| C17 | C25 | 1.530867 |
| C18 | C23 | 1.405285 |
| C18 | C19 | 1.420420 |
| C20 | C24 | 1.383058 |
| C21 | C27 | 1.385600 |
| C21 | C26 | 1.398558 |
| C22 | C24 | 1.450688 |
| C23 | C26 | 1.486905 |
| C24 | C31 | 1.472788 |
| C25 | H38 | 1.092108 |
| C25 | H39 | 1.093117 |
| C25 | H40 | 1.088858 |
| C26 | C30 | 1.409130 |
| C27 | C32 | 1.391707 |
| C27 | H44 | 1.081613 |
| C28 | H45 | 1.090673 |
| C28 | H47 | 1.097742 |
| C28 | H46 | 1.092726 |
| C29 | H50 | 1.091643 |
| C29 | H48 | 1.097005 |
| C29 | H49 | 1.093392 |
| C30 | C33 | 1.396417 |
| C32 | C33 | 1.380993 |
| C32 | H52 | 1.083091 |
| C33 | H53 | 1.083207 |
Solvation input
| CPCM Dielectric | -0.12425578Eh |
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 | -1639.09087741 | Eh |
| Nuclear Repulsion | 3833.66065743 | Eh |
| Electronic Energy | -5472.75153483 | Eh |
| One Electron Energy | -9900.27035897 | Eh |
| Two Electron Energy | 4427.51882413 | Eh |
| Potential Energy | -3271.45775204 | Eh |
| Kinetic Energy | 1632.36687464 | Eh |
| Virial Ratio | 2.00411917 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.44884 | 11.23333 | -1.21550 |
| y | -5.57554 | 5.53877 | -0.03677 |
| z | 17.85615 | -12.99837 | 4.85778 |
| μ [Debye] | 12.72851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09087741 | Eh |
| Dispersion correction | -0.03859184 | Eh |
| Final Single Point Energy | -1639.12946925 | Eh |
| CPCM Dielectric | -0.12425578 | Eh |
| Nuclear Repulsion | 3833.66065743 | Eh |
Report data
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