GENERAL INFO
| Title: | oxytetracycline_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446475 |
| 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 | 0.964695 |
| O1 | C14 | 1.411195 |
| O2 | C15 | 1.403694 |
| O2 | H50 | 0.990369 |
| O3 | C17 | 1.415645 |
| O3 | H42 | 0.963537 |
| O4 | C19 | 1.243317 |
| O5 | C20 | 1.229385 |
| O6 | H56 | 1.062505 |
| O6 | C23 | 1.321458 |
| O7 | C22 | 1.240011 |
| O8 | C30 | 1.334237 |
| O8 | H55 | 0.974805 |
| O9 | C31 | 1.218581 |
| N10 | C16 | 1.455625 |
| N10 | C28 | 1.442634 |
| N10 | C29 | 1.441488 |
| N11 | H53 | 1.011730 |
| N11 | H54 | 1.004279 |
| N11 | C31 | 1.365283 |
| C12 | H34 | 1.095412 |
| C12 | C16 | 1.527184 |
| C12 | C15 | 1.509715 |
| C12 | C14 | 1.531592 |
| C13 | H35 | 1.098261 |
| C13 | C14 | 1.558904 |
| C13 | C17 | 1.542743 |
| C13 | C18 | 1.506640 |
| C14 | H36 | 1.091797 |
| C15 | C19 | 1.514279 |
| C15 | C20 | 1.542650 |
| C16 | C22 | 1.546372 |
| C16 | H37 | 1.096342 |
| C17 | C25 | 1.522959 |
| C17 | C21 | 1.534719 |
| C18 | C23 | 1.370629 |
| C18 | C19 | 1.436248 |
| C20 | C24 | 1.418569 |
| C21 | C26 | 1.407920 |
| C21 | C27 | 1.383150 |
| C22 | C24 | 1.427331 |
| C23 | C26 | 1.456160 |
| C24 | C31 | 1.485782 |
| C25 | H40 | 1.086985 |
| C25 | H39 | 1.089300 |
| C25 | H38 | 1.089495 |
| C26 | C30 | 1.410352 |
| C27 | H43 | 1.079339 |
| C27 | C32 | 1.390238 |
| C28 | H44 | 1.090419 |
| C28 | H45 | 1.093251 |
| C28 | H46 | 1.098140 |
| C29 | H48 | 1.094264 |
| C29 | H49 | 1.090518 |
| C29 | H47 | 1.095707 |
| C30 | C33 | 1.393730 |
| C32 | H51 | 1.082753 |
| C32 | C33 | 1.377414 |
| C33 | H52 | 1.081975 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00207846 | Eh |
| Nuclear Repulsion | 3793.70763292 | Eh |
| Electronic Energy | -5432.70971138 | Eh |
| One Electron Energy | -9816.09004289 | Eh |
| Two Electron Energy | 4383.38033151 | Eh |
| Potential Energy | -3271.44781694 | Eh |
| Kinetic Energy | 1632.44573848 | Eh |
| Virial Ratio | 2.00401627 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.83462 | -0.25908 | 4.57554 |
| y | -25.19646 | 23.59425 | -1.60221 |
| z | 5.92996 | -5.35234 | 0.57762 |
| μ [Debye] | 12.40968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00207846 | Eh |
| Dispersion correction | -0.03815992 | Eh |
| Final Single Point Energy | -1639.04023838 | Eh |
| Nuclear Repulsion | 3793.70763292 | Eh |
Report data
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