GENERAL INFO
| Title: | oxytetracycline_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446480 |
| 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 | 1.425594 |
| O1 | H41 | 0.964217 |
| O2 | C15 | 1.400626 |
| O2 | H50 | 0.990665 |
| O3 | H42 | 0.969129 |
| O3 | C17 | 1.405435 |
| O4 | C19 | 1.231562 |
| O5 | C20 | 1.230705 |
| O6 | C23 | 1.333236 |
| O6 | H56 | 1.013183 |
| O7 | C22 | 1.239249 |
| O8 | C30 | 1.337661 |
| O8 | H55 | 0.971204 |
| O9 | C31 | 1.218635 |
| N10 | C28 | 1.441701 |
| N10 | C29 | 1.442047 |
| N10 | C16 | 1.452203 |
| N11 | H53 | 1.011569 |
| N11 | H54 | 1.004188 |
| N11 | C31 | 1.365646 |
| C12 | C15 | 1.522374 |
| C12 | C16 | 1.531796 |
| C12 | H34 | 1.095709 |
| C12 | C14 | 1.541130 |
| C13 | H35 | 1.095695 |
| C13 | C14 | 1.542467 |
| C13 | C17 | 1.539152 |
| C13 | C18 | 1.491781 |
| C14 | H36 | 1.093242 |
| C15 | C19 | 1.530037 |
| C15 | C20 | 1.546376 |
| C16 | H37 | 1.097125 |
| C16 | C22 | 1.545509 |
| C17 | C21 | 1.520416 |
| C17 | C25 | 1.536401 |
| C18 | C23 | 1.360284 |
| C18 | C19 | 1.445525 |
| C20 | C24 | 1.416373 |
| C21 | C27 | 1.380918 |
| C21 | C26 | 1.407723 |
| C22 | C24 | 1.426844 |
| C23 | C26 | 1.458176 |
| C24 | C31 | 1.487424 |
| C25 | H39 | 1.091518 |
| C25 | H38 | 1.089556 |
| C25 | H40 | 1.090535 |
| C26 | C30 | 1.408238 |
| C27 | H43 | 1.079933 |
| C27 | C32 | 1.390635 |
| C28 | H46 | 1.097420 |
| C28 | H45 | 1.093329 |
| C28 | H44 | 1.090402 |
| C29 | H49 | 1.095390 |
| C29 | H47 | 1.094320 |
| C29 | H48 | 1.091340 |
| C30 | C33 | 1.394557 |
| C32 | H51 | 1.082887 |
| C32 | C33 | 1.378759 |
| C33 | H52 | 1.082037 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00252249 | Eh |
| Nuclear Repulsion | 3825.46610648 | Eh |
| Electronic Energy | -5464.46862896 | Eh |
| One Electron Energy | -9879.71840812 | Eh |
| Two Electron Energy | 4415.24977915 | Eh |
| Potential Energy | -3271.43933889 | Eh |
| Kinetic Energy | 1632.43681640 | Eh |
| Virial Ratio | 2.00402203 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.83190 | -4.68468 | 4.14721 |
| y | -16.79486 | 15.42573 | -1.36912 |
| z | 7.73641 | -7.22407 | 0.51235 |
| μ [Debye] | 11.17708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00252249 | Eh |
| Dispersion correction | -0.03832399 | Eh |
| Final Single Point Energy | -1639.04084647 | Eh |
| Nuclear Repulsion | 3825.46610648 | Eh |
Report data
This HTML file
