GENERAL INFO
| Title: | oxytetracycline_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446439 |
| 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 | 0.966162 |
| O1 | C14 | 1.416962 |
| O2 | C15 | 1.406740 |
| O2 | H42 | 0.964309 |
| O3 | H43 | 0.963520 |
| O3 | C17 | 1.418371 |
| O4 | C19 | 1.234156 |
| O5 | C20 | 1.291999 |
| O5 | H51 | 1.035269 |
| O6 | C23 | 1.264015 |
| O7 | C22 | 1.225402 |
| O8 | C30 | 1.332679 |
| O8 | H56 | 1.011571 |
| O9 | C31 | 1.255220 |
| N10 | C28 | 1.442520 |
| N10 | C29 | 1.442446 |
| N10 | C16 | 1.439199 |
| N11 | H54 | 1.009918 |
| N11 | H55 | 1.007925 |
| N11 | C31 | 1.324761 |
| C12 | H34 | 1.095879 |
| C12 | C15 | 1.531402 |
| C12 | C16 | 1.542719 |
| C12 | C14 | 1.544518 |
| C13 | C14 | 1.539959 |
| C13 | C17 | 1.539235 |
| C13 | H35 | 1.093154 |
| C13 | C18 | 1.511030 |
| C14 | H36 | 1.096661 |
| C15 | C20 | 1.515555 |
| C15 | C19 | 1.555799 |
| C16 | C22 | 1.528497 |
| C16 | H37 | 1.099023 |
| C17 | C25 | 1.531400 |
| C17 | C21 | 1.512484 |
| C18 | C23 | 1.407295 |
| C18 | C19 | 1.418545 |
| C20 | C24 | 1.381330 |
| C21 | C27 | 1.385924 |
| C21 | C26 | 1.397887 |
| C22 | C24 | 1.449688 |
| C23 | C26 | 1.485229 |
| C24 | C31 | 1.472046 |
| C25 | H40 | 1.092188 |
| C25 | H38 | 1.093131 |
| C25 | H39 | 1.089010 |
| C26 | C30 | 1.409700 |
| C27 | H44 | 1.081527 |
| C27 | C32 | 1.391589 |
| C28 | H45 | 1.090016 |
| C28 | H47 | 1.097759 |
| C28 | H46 | 1.092791 |
| C29 | H49 | 1.091297 |
| C29 | H50 | 1.096911 |
| C29 | H48 | 1.093521 |
| C30 | C33 | 1.396405 |
| C32 | C33 | 1.381106 |
| C32 | H52 | 1.083142 |
| C33 | H53 | 1.083241 |
Solvation input
| CPCM Dielectric | -0.12028311Eh |
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 | -1639.09275906 | Eh |
| Nuclear Repulsion | 3803.26473498 | Eh |
| Electronic Energy | -5442.35749404 | Eh |
| One Electron Energy | -9839.53509737 | Eh |
| Two Electron Energy | 4397.17760333 | Eh |
| Potential Energy | -3271.44738903 | Eh |
| Kinetic Energy | 1632.35462997 | Eh |
| Virial Ratio | 2.00412786 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.19084 | 10.06594 | -1.12490 |
| y | -4.41181 | 4.91232 | 0.50051 |
| z | 17.60700 | -13.98452 | 3.62248 |
| μ [Debye] | 9.72491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09275906 | Eh |
| Dispersion correction | -0.03738561 | Eh |
| Final Single Point Energy | -1639.13014468 | Eh |
| CPCM Dielectric | -0.12028311 | Eh |
| Nuclear Repulsion | 3803.26473498 | Eh |
Report data
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