GENERAL INFO
| Title: | oxytetracycline_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396040 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.964157 |
| O1 | C14 | 1.409462 |
| O2 | H42 | 0.966087 |
| O2 | C15 | 1.402763 |
| O3 | H43 | 0.972876 |
| O3 | C17 | 1.415942 |
| O4 | C19 | 1.245843 |
| O5 | C20 | 1.287312 |
| O5 | H51 | 1.055691 |
| O6 | C23 | 1.318591 |
| O6 | H52 | 1.015781 |
| O7 | C22 | 1.222526 |
| O8 | H57 | 0.971294 |
| O8 | C30 | 1.336329 |
| O9 | C31 | 1.256985 |
| N10 | C16 | 1.446112 |
| N10 | C28 | 1.453428 |
| N10 | C29 | 1.449868 |
| N11 | C31 | 1.321602 |
| N11 | H56 | 1.008435 |
| N11 | H55 | 1.009659 |
| C12 | C15 | 1.521713 |
| C12 | H34 | 1.095822 |
| C12 | C16 | 1.544373 |
| C12 | C14 | 1.533276 |
| C13 | C14 | 1.554957 |
| C13 | C18 | 1.507704 |
| C13 | C17 | 1.545868 |
| C13 | H35 | 1.097289 |
| C14 | H36 | 1.088429 |
| C15 | C20 | 1.512672 |
| C15 | C19 | 1.528628 |
| C16 | C22 | 1.531413 |
| C16 | H37 | 1.099043 |
| C17 | C21 | 1.528173 |
| C17 | C25 | 1.528024 |
| C18 | C23 | 1.377452 |
| C18 | C19 | 1.419331 |
| C20 | C24 | 1.380773 |
| C21 | C27 | 1.380247 |
| C21 | C26 | 1.411365 |
| C22 | C24 | 1.452998 |
| C23 | C26 | 1.449199 |
| C24 | C31 | 1.471355 |
| C25 | H38 | 1.089123 |
| C25 | H40 | 1.089997 |
| C25 | H39 | 1.089157 |
| C26 | C30 | 1.410845 |
| C27 | H44 | 1.079369 |
| C27 | C32 | 1.393323 |
| C28 | H45 | 1.093217 |
| C28 | H47 | 1.090943 |
| C28 | H46 | 1.092158 |
| C29 | H50 | 1.091091 |
| C29 | H49 | 1.090121 |
| C29 | H48 | 1.095660 |
| C30 | C33 | 1.394585 |
| C32 | H53 | 1.082386 |
| C32 | C33 | 1.375571 |
| C33 | H54 | 1.082604 |
Solvation input
| CPCM Dielectric | -0.04747511Eh |
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 | -1639.56773593 | Eh |
| Nuclear Repulsion | 3839.16079399 | Eh |
| Electronic Energy | -5478.72852992 | Eh |
| One Electron Energy | -9879.73697524 | Eh |
| Two Electron Energy | 4401.00844532 | Eh |
| Potential Energy | -3272.35185095 | Eh |
| Kinetic Energy | 1632.78411502 | Eh |
| Virial Ratio | 2.00415463 | |
| Dispersion correction | -0.039069381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.85027 | 6.65734 | -0.19292 |
| y | -0.19929 | 0.54089 | 0.34160 |
| z | 24.18651 | -23.27615 | 0.91035 |
| μ [Debye] | 2.51966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56773593 | Eh |
| Final Single Point Energy | -1639.60680531 | |
| CPCM Dielectric | -0.04747511 | Eh |
| Nuclear Repulsion | 3839.16079399 | Eh |
| Dispersion correction | -0.039069381 | Eh |
Report data
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