GENERAL INFO
| Title: | oxytetracycline_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446427 |
| 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 | 0.961626 |
| O1 | C14 | 1.417310 |
| O2 | H42 | 0.989901 |
| O2 | C15 | 1.396498 |
| O3 | C17 | 1.411982 |
| O3 | H43 | 0.967403 |
| O4 | C19 | 1.234346 |
| O5 | C20 | 1.291099 |
| O5 | H51 | 1.022937 |
| O6 | C23 | 1.249503 |
| O7 | C22 | 1.225584 |
| O8 | H56 | 1.018953 |
| O8 | C30 | 1.322691 |
| O9 | C31 | 1.246542 |
| N10 | C29 | 1.441552 |
| N10 | C28 | 1.443014 |
| N10 | C16 | 1.447155 |
| N11 | H54 | 1.011168 |
| N11 | C31 | 1.336519 |
| N11 | H55 | 1.003618 |
| C12 | C15 | 1.515669 |
| C12 | H34 | 1.096526 |
| C12 | C16 | 1.546731 |
| C12 | C14 | 1.538058 |
| C13 | H35 | 1.102826 |
| C13 | C18 | 1.516742 |
| C13 | C14 | 1.535079 |
| C13 | C17 | 1.549936 |
| C14 | H36 | 1.096077 |
| C15 | C20 | 1.514316 |
| C15 | C19 | 1.552021 |
| C16 | H37 | 1.096737 |
| C16 | C22 | 1.530905 |
| C17 | C25 | 1.522826 |
| C17 | C21 | 1.533730 |
| C18 | C19 | 1.403968 |
| C18 | C23 | 1.420055 |
| C20 | C24 | 1.383293 |
| C21 | C27 | 1.387115 |
| C21 | C26 | 1.401280 |
| C22 | C24 | 1.453151 |
| C23 | C26 | 1.488761 |
| C24 | C31 | 1.465588 |
| C25 | H39 | 1.086960 |
| C25 | H38 | 1.089152 |
| C25 | H40 | 1.090093 |
| C26 | C30 | 1.413540 |
| C27 | C32 | 1.390315 |
| C27 | H44 | 1.079835 |
| C28 | H45 | 1.099027 |
| C28 | H47 | 1.093444 |
| C28 | H46 | 1.086619 |
| C29 | H50 | 1.091526 |
| C29 | H49 | 1.094302 |
| C29 | H48 | 1.096774 |
| C30 | C33 | 1.397492 |
| C32 | C33 | 1.377889 |
| C32 | H52 | 1.083623 |
| C33 | H53 | 1.082485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00373916 | Eh |
| Nuclear Repulsion | 3766.89887462 | Eh |
| Electronic Energy | -5405.90261378 | Eh |
| One Electron Energy | -9763.46062694 | Eh |
| Two Electron Energy | 4357.55801316 | Eh |
| Potential Energy | -3271.45964729 | Eh |
| Kinetic Energy | 1632.45590813 | Eh |
| Virial Ratio | 2.00401103 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.12273 | -3.07998 | 1.04275 |
| y | -0.64787 | -0.44562 | -1.09349 |
| z | 24.92597 | -22.15408 | 2.77189 |
| μ [Debye] | 8.02436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00373916 | Eh |
| Dispersion correction | -0.03707823 | Eh |
| Final Single Point Energy | -1639.04081739 | Eh |
| Nuclear Repulsion | 3766.89887462 | Eh |
Report data
This HTML file
