GENERAL INFO
| Title: | oxytetracycline_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446437 |
| 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 | 0.966049 |
| O1 | C14 | 1.417055 |
| O2 | C15 | 1.406572 |
| O2 | H42 | 0.964411 |
| O3 | H43 | 0.963517 |
| O3 | C17 | 1.418172 |
| O4 | C19 | 1.234078 |
| O5 | C20 | 1.291869 |
| O5 | H51 | 1.036104 |
| O6 | C23 | 1.264176 |
| O7 | C22 | 1.225408 |
| O8 | C30 | 1.332691 |
| O8 | H56 | 1.012007 |
| O9 | C31 | 1.255363 |
| N10 | C28 | 1.442466 |
| N10 | C29 | 1.442467 |
| N10 | C16 | 1.439008 |
| N11 | H54 | 1.010030 |
| N11 | H55 | 1.007897 |
| N11 | C31 | 1.324651 |
| C12 | H34 | 1.095904 |
| C12 | C15 | 1.531475 |
| C12 | C16 | 1.543142 |
| C12 | C14 | 1.543997 |
| C13 | C14 | 1.539941 |
| C13 | C17 | 1.539019 |
| C13 | H35 | 1.093259 |
| C13 | C18 | 1.510808 |
| C14 | H36 | 1.096656 |
| C15 | C20 | 1.515492 |
| C15 | C19 | 1.555851 |
| C16 | C22 | 1.528316 |
| C16 | H37 | 1.098956 |
| C17 | C21 | 1.512441 |
| C17 | C25 | 1.531404 |
| C18 | C23 | 1.407108 |
| C18 | C19 | 1.418606 |
| C20 | C24 | 1.381440 |
| C21 | C27 | 1.385840 |
| C21 | C26 | 1.397902 |
| C22 | C24 | 1.449690 |
| C23 | C26 | 1.485281 |
| C24 | C31 | 1.471848 |
| C25 | H38 | 1.092163 |
| C25 | H39 | 1.093184 |
| C25 | H40 | 1.088984 |
| C26 | C30 | 1.409551 |
| C27 | C32 | 1.391654 |
| C27 | H44 | 1.081538 |
| C28 | H45 | 1.090156 |
| C28 | H47 | 1.097786 |
| C28 | H46 | 1.092747 |
| C29 | H50 | 1.091353 |
| C29 | H48 | 1.096869 |
| C29 | H49 | 1.093551 |
| C30 | C33 | 1.396394 |
| C32 | C33 | 1.381120 |
| C32 | H52 | 1.083113 |
| C33 | H53 | 1.083231 |
Solvation input
| CPCM Dielectric | -0.12022031Eh |
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 | -1639.09273782 | Eh |
| Nuclear Repulsion | 3806.73281783 | Eh |
| Electronic Energy | -5445.82555565 | Eh |
| One Electron Energy | -9846.48598088 | Eh |
| Two Electron Energy | 4400.66042523 | Eh |
| Potential Energy | -3271.44845802 | Eh |
| Kinetic Energy | 1632.35572020 | Eh |
| Virial Ratio | 2.00412717 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.33998 | 10.21188 | -1.12810 |
| y | -4.52343 | 4.98040 | 0.45696 |
| z | 17.46876 | -13.84733 | 3.62143 |
| μ [Debye] | 9.71093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09273782 | Eh |
| Dispersion correction | -0.03748602 | Eh |
| Final Single Point Energy | -1639.13022385 | Eh |
| CPCM Dielectric | -0.12022031 | Eh |
| Nuclear Repulsion | 3806.73281783 | Eh |
Report data
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