GENERAL INFO
| Title: | oxytetracycline_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446423 |
| 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 | 1.429675 |
| O1 | H41 | 0.963693 |
| O2 | C15 | 1.413096 |
| O2 | H42 | 0.962250 |
| O3 | H43 | 0.966746 |
| O3 | C17 | 1.412129 |
| O4 | C19 | 1.221494 |
| O5 | C20 | 1.292139 |
| O5 | H51 | 1.030225 |
| O6 | C23 | 1.257183 |
| O7 | C22 | 1.221151 |
| O8 | H56 | 1.022138 |
| O8 | C30 | 1.324678 |
| O9 | C31 | 1.249480 |
| N10 | C16 | 1.429541 |
| N10 | C29 | 1.433364 |
| N10 | C28 | 1.438817 |
| N11 | C31 | 1.333539 |
| N11 | H55 | 1.003558 |
| N11 | H54 | 1.012777 |
| C12 | C14 | 1.542282 |
| C12 | C15 | 1.526937 |
| C12 | H34 | 1.098019 |
| C12 | C16 | 1.548917 |
| C13 | H35 | 1.096329 |
| C13 | C17 | 1.537724 |
| C13 | C18 | 1.506012 |
| C13 | C14 | 1.538855 |
| C14 | H36 | 1.090710 |
| C15 | C20 | 1.508124 |
| C15 | C19 | 1.573843 |
| C16 | C22 | 1.535756 |
| C16 | H37 | 1.096465 |
| C17 | C25 | 1.532600 |
| C17 | C21 | 1.513413 |
| C18 | C23 | 1.407353 |
| C18 | C19 | 1.423550 |
| C20 | C24 | 1.381663 |
| C21 | C26 | 1.396901 |
| C21 | C27 | 1.385568 |
| C22 | C24 | 1.454337 |
| C23 | C26 | 1.492040 |
| C24 | C31 | 1.467682 |
| C25 | H38 | 1.088169 |
| C25 | H40 | 1.090889 |
| C25 | H39 | 1.092172 |
| C26 | C30 | 1.411036 |
| C27 | C32 | 1.390735 |
| C27 | H44 | 1.080476 |
| C28 | H45 | 1.089621 |
| C28 | H47 | 1.099830 |
| C28 | H46 | 1.094172 |
| C29 | H49 | 1.090824 |
| C29 | H50 | 1.100972 |
| C29 | H48 | 1.093075 |
| C30 | C33 | 1.398895 |
| C32 | H52 | 1.083875 |
| C32 | C33 | 1.380947 |
| C33 | H53 | 1.082754 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99875669 | Eh |
| Nuclear Repulsion | 3858.70641293 | Eh |
| Electronic Energy | -5497.70516962 | Eh |
| One Electron Energy | -9947.49271222 | Eh |
| Two Electron Energy | 4449.78754261 | Eh |
| Potential Energy | -3271.43052357 | Eh |
| Kinetic Energy | 1632.43176688 | Eh |
| Virial Ratio | 2.00402283 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.47101 | 13.60663 | 1.13562 |
| y | -2.97466 | 3.39888 | 0.42421 |
| z | 16.26088 | -13.93176 | 2.32913 |
| μ [Debye] | 6.67405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99875669 | Eh |
| Dispersion correction | -0.04076522 | Eh |
| Final Single Point Energy | -1639.0395219 | Eh |
| Nuclear Repulsion | 3858.70641293 | Eh |
Report data
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