GENERAL INFO
| Title: | oxytetracycline_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452200 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.416217 |
| O1 | H41 | 0.964085 |
| O2 | C15 | 1.406497 |
| O2 | H42 | 0.964332 |
| O3 | H43 | 0.963919 |
| O3 | C17 | 1.422545 |
| O4 | C19 | 1.237418 |
| O5 | C20 | 1.289730 |
| O5 | H51 | 1.035400 |
| O6 | C23 | 1.264054 |
| O7 | C22 | 1.227176 |
| O8 | H56 | 1.015325 |
| O8 | C30 | 1.331479 |
| O9 | C31 | 1.255435 |
| N10 | C16 | 1.446661 |
| N10 | C28 | 1.443427 |
| N10 | C29 | 1.443974 |
| N11 | C31 | 1.325059 |
| N11 | H54 | 1.010109 |
| N11 | H55 | 1.007869 |
| C12 | H34 | 1.096583 |
| C12 | C15 | 1.516531 |
| C12 | C16 | 1.535108 |
| C12 | C14 | 1.530681 |
| C13 | C18 | 1.521787 |
| C13 | C14 | 1.556049 |
| C13 | H35 | 1.099315 |
| C13 | C17 | 1.541780 |
| C14 | H36 | 1.089838 |
| C15 | C20 | 1.506990 |
| C15 | C19 | 1.544370 |
| C16 | H37 | 1.097170 |
| C16 | C22 | 1.532908 |
| C17 | C25 | 1.526632 |
| C17 | C21 | 1.525097 |
| C18 | C23 | 1.409684 |
| C18 | C19 | 1.415281 |
| C20 | C24 | 1.383104 |
| C21 | C26 | 1.399547 |
| C21 | C27 | 1.387607 |
| C22 | C24 | 1.447738 |
| C23 | C26 | 1.482050 |
| C24 | C31 | 1.469378 |
| C25 | H40 | 1.088149 |
| C25 | H39 | 1.090212 |
| C25 | H38 | 1.091256 |
| C26 | C30 | 1.410830 |
| C27 | H44 | 1.080209 |
| C27 | C32 | 1.391969 |
| C28 | H46 | 1.093319 |
| C28 | H45 | 1.097236 |
| C28 | H47 | 1.089753 |
| C29 | H49 | 1.092594 |
| C29 | H50 | 1.098423 |
| C29 | H48 | 1.090933 |
| C30 | C33 | 1.395951 |
| C32 | H52 | 1.083013 |
| C32 | C33 | 1.379063 |
| C33 | H53 | 1.083274 |
Solvation input
| CPCM Dielectric | -0.12122769Eh |
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 | -1639.09311673 | Eh |
| Nuclear Repulsion | 3783.12269370 | Eh |
| Electronic Energy | -5422.21581043 | Eh |
| One Electron Energy | -9799.31739194 | Eh |
| Two Electron Energy | 4377.10158151 | Eh |
| Potential Energy | -3271.46106778 | Eh |
| Kinetic Energy | 1632.36795106 | Eh |
| Virial Ratio | 2.00411988 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.63884 | 7.34536 | -0.29349 |
| y | -1.50880 | 2.41971 | 0.91090 |
| z | 26.52929 | -22.20396 | 4.32533 |
| μ [Debye] | 11.26000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09311673 | Eh |
| Dispersion correction | -0.03759933 | Eh |
| Final Single Point Energy | -1639.13071606 | Eh |
| CPCM Dielectric | -0.12122769 | Eh |
| Nuclear Repulsion | 3783.1226937 | Eh |
Report data
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