GENERAL INFO
| Title: | oxytetracycline_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396041 |
| 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 | 0.963133 |
| O1 | C14 | 1.414079 |
| O2 | H42 | 0.966785 |
| O2 | C15 | 1.398126 |
| O3 | H43 | 0.964249 |
| O3 | C17 | 1.419429 |
| O4 | C19 | 1.245091 |
| O5 | C20 | 1.288598 |
| O5 | H51 | 1.043967 |
| O6 | C23 | 1.318519 |
| O6 | H52 | 1.014396 |
| O7 | C22 | 1.225289 |
| O8 | H57 | 0.971279 |
| O8 | C30 | 1.336436 |
| O9 | C31 | 1.255504 |
| N10 | C16 | 1.447814 |
| N10 | C29 | 1.444378 |
| N10 | C28 | 1.444844 |
| N11 | C31 | 1.322584 |
| N11 | H56 | 1.008389 |
| N11 | H55 | 1.010058 |
| C12 | C15 | 1.521385 |
| C12 | H34 | 1.096256 |
| C12 | C16 | 1.536088 |
| C12 | C14 | 1.540151 |
| C13 | C18 | 1.506593 |
| C13 | H35 | 1.097186 |
| C13 | C14 | 1.547015 |
| C13 | C17 | 1.540829 |
| C14 | H36 | 1.093535 |
| C15 | C20 | 1.509264 |
| C15 | C19 | 1.526744 |
| C16 | C22 | 1.532227 |
| C16 | H37 | 1.098043 |
| C17 | C25 | 1.523624 |
| C17 | C21 | 1.531150 |
| C18 | C23 | 1.376034 |
| C18 | C19 | 1.416965 |
| C20 | C24 | 1.379316 |
| C21 | C26 | 1.411201 |
| C21 | C27 | 1.380330 |
| C22 | C24 | 1.447869 |
| C23 | C26 | 1.449242 |
| C24 | C31 | 1.471359 |
| C25 | H38 | 1.088546 |
| C25 | H40 | 1.089965 |
| C25 | H39 | 1.091361 |
| C26 | C30 | 1.408748 |
| C27 | H44 | 1.079823 |
| C27 | C32 | 1.394222 |
| C28 | H46 | 1.092094 |
| C28 | H45 | 1.091106 |
| C28 | H47 | 1.098021 |
| C29 | H50 | 1.090568 |
| C29 | H49 | 1.092707 |
| C29 | H48 | 1.096922 |
| C30 | C33 | 1.395615 |
| C32 | H53 | 1.082466 |
| C32 | C33 | 1.375870 |
| C33 | H54 | 1.082588 |
Solvation input
| CPCM Dielectric | -0.05389941Eh |
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 | -1639.56622938 | Eh |
| Nuclear Repulsion | 3813.66104648 | Eh |
| Electronic Energy | -5453.22727587 | Eh |
| One Electron Energy | -9830.38673318 | Eh |
| Two Electron Energy | 4377.15945731 | Eh |
| Potential Energy | -3272.35843649 | Eh |
| Kinetic Energy | 1632.79220711 | Eh |
| Virial Ratio | 2.00414874 | |
| Dispersion correction | -0.038020588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.30183 | 3.94536 | -1.35647 |
| y | 1.35548 | -1.32713 | 0.02835 |
| z | 26.18747 | -24.17287 | 2.01459 |
| μ [Debye] | 6.17369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56622938 | Eh |
| Final Single Point Energy | -1639.60424997 | |
| CPCM Dielectric | -0.05389941 | Eh |
| Nuclear Repulsion | 3813.66104648 | Eh |
| Dispersion correction | -0.038020588 | Eh |
Report data
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