GENERAL INFO
| Title: | oxytetracycline_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396038 |
| 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 | 0.964890 |
| O1 | C14 | 1.424135 |
| O2 | C15 | 1.400778 |
| O2 | H42 | 0.969969 |
| O3 | H43 | 0.964219 |
| O3 | C17 | 1.417530 |
| O4 | C19 | 1.243939 |
| O5 | H51 | 1.038293 |
| O5 | C20 | 1.287213 |
| O6 | C23 | 1.318916 |
| O6 | H52 | 1.016552 |
| O7 | C22 | 1.225424 |
| O8 | H57 | 0.971898 |
| O8 | C30 | 1.335602 |
| O9 | C31 | 1.254465 |
| N10 | C16 | 1.450541 |
| N10 | C29 | 1.445485 |
| N10 | C28 | 1.446181 |
| N11 | C31 | 1.323632 |
| N11 | H56 | 1.008150 |
| N11 | H55 | 1.009797 |
| C12 | C15 | 1.522233 |
| C12 | H34 | 1.096853 |
| C12 | C16 | 1.533078 |
| C12 | C14 | 1.534436 |
| C13 | C14 | 1.549640 |
| C13 | H35 | 1.097331 |
| C13 | C18 | 1.506436 |
| C13 | C17 | 1.537495 |
| C14 | H36 | 1.092636 |
| C15 | C20 | 1.508231 |
| C15 | C19 | 1.528032 |
| C16 | C22 | 1.533987 |
| C16 | H37 | 1.096029 |
| C17 | C21 | 1.530852 |
| C17 | C25 | 1.525336 |
| C18 | C23 | 1.375762 |
| C18 | C19 | 1.420600 |
| C20 | C24 | 1.380913 |
| C21 | C27 | 1.380733 |
| C21 | C26 | 1.411642 |
| C22 | C24 | 1.448119 |
| C23 | C26 | 1.449832 |
| C24 | C31 | 1.471223 |
| C25 | H38 | 1.088578 |
| C25 | H40 | 1.089806 |
| C25 | H39 | 1.090406 |
| C26 | C30 | 1.410620 |
| C27 | H44 | 1.079764 |
| C27 | C32 | 1.393873 |
| C28 | H46 | 1.091847 |
| C28 | H45 | 1.091060 |
| C28 | H47 | 1.098596 |
| C29 | H49 | 1.092915 |
| C29 | H48 | 1.097045 |
| C29 | H50 | 1.089958 |
| C30 | C33 | 1.395524 |
| C32 | H53 | 1.082457 |
| C32 | C33 | 1.375467 |
| C33 | H54 | 1.082721 |
Solvation input
| CPCM Dielectric | -0.05532801Eh |
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 | -1639.56594546 | Eh |
| Nuclear Repulsion | 3825.35287280 | Eh |
| Electronic Energy | -5464.91881825 | Eh |
| One Electron Energy | -9853.29005554 | Eh |
| Two Electron Energy | 4388.37123729 | Eh |
| Potential Energy | -3272.35592332 | Eh |
| Kinetic Energy | 1632.78997787 | Eh |
| Virial Ratio | 2.00414993 | |
| Dispersion correction | -0.038276017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.89817 | 4.00606 | -1.89211 |
| y | 1.46496 | -1.11483 | 0.35013 |
| z | 27.32413 | -23.82606 | 3.49808 |
| μ [Debye] | 10.14786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56594546 | Eh |
| Final Single Point Energy | -1639.60422147 | |
| CPCM Dielectric | -0.05532801 | Eh |
| Nuclear Repulsion | 3825.3528728 | Eh |
| Dispersion correction | -0.038276017 | Eh |
Report data
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