GENERAL INFO
| Title: | oxytetracycline_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446445 |
| 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 | C14 | 1.415436 |
| O1 | H41 | 0.963974 |
| O2 | C15 | 1.405566 |
| O2 | H42 | 0.964763 |
| O3 | H43 | 0.966092 |
| O3 | C17 | 1.421565 |
| O4 | C19 | 1.235196 |
| O5 | H51 | 1.037700 |
| O5 | C20 | 1.289534 |
| O6 | C23 | 1.263328 |
| O7 | C22 | 1.227188 |
| O8 | H56 | 1.014799 |
| O8 | C30 | 1.331229 |
| O9 | C31 | 1.255789 |
| N10 | C16 | 1.448642 |
| N10 | C28 | 1.442983 |
| N10 | C29 | 1.444807 |
| N11 | H54 | 1.009944 |
| N11 | H55 | 1.007933 |
| N11 | C31 | 1.324736 |
| C12 | H34 | 1.096461 |
| C12 | C15 | 1.514742 |
| C12 | C16 | 1.533674 |
| C12 | C14 | 1.532274 |
| C13 | C14 | 1.553661 |
| C13 | C18 | 1.522767 |
| C13 | H35 | 1.099413 |
| C13 | C17 | 1.547331 |
| C14 | H36 | 1.090129 |
| C15 | C19 | 1.543464 |
| C15 | C20 | 1.506526 |
| C16 | H37 | 1.097328 |
| C16 | C22 | 1.533088 |
| C17 | C25 | 1.522888 |
| C17 | C21 | 1.528017 |
| C18 | C19 | 1.418364 |
| C18 | C23 | 1.411682 |
| C20 | C24 | 1.382933 |
| C21 | C27 | 1.387690 |
| C21 | C26 | 1.400485 |
| C22 | C24 | 1.447013 |
| C23 | C26 | 1.482310 |
| C24 | C31 | 1.468988 |
| C25 | H39 | 1.088245 |
| C25 | H38 | 1.089606 |
| C25 | H40 | 1.089916 |
| C26 | C30 | 1.412139 |
| C27 | H44 | 1.080018 |
| C27 | C32 | 1.391114 |
| C28 | H47 | 1.097480 |
| C28 | H45 | 1.093017 |
| C28 | H46 | 1.090328 |
| C29 | H50 | 1.092415 |
| C29 | H48 | 1.098302 |
| C29 | H49 | 1.091242 |
| C30 | C33 | 1.395126 |
| C32 | H52 | 1.083029 |
| C32 | C33 | 1.379692 |
| C33 | H53 | 1.083191 |
Solvation input
| CPCM Dielectric | -0.11457690Eh |
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 | -1639.09424253 | Eh |
| Nuclear Repulsion | 3780.26863309 | Eh |
| Electronic Energy | -5419.36287562 | Eh |
| One Electron Energy | -9792.14777351 | Eh |
| Two Electron Energy | 4372.78489789 | Eh |
| Potential Energy | -3271.45648490 | Eh |
| Kinetic Energy | 1632.36224237 | Eh |
| Virial Ratio | 2.00412408 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.56703 | 6.42822 | 0.86118 |
| y | -3.49805 | 4.18134 | 0.68328 |
| z | 26.14928 | -22.52479 | 3.62449 |
| μ [Debye] | 9.62715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09424253 | Eh |
| Dispersion correction | -0.0379315 | Eh |
| Final Single Point Energy | -1639.13217403 | Eh |
| CPCM Dielectric | -0.1145769 | Eh |
| Nuclear Repulsion | 3780.26863309 | Eh |
Report data
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