GENERAL INFO
| Title: | oxytetracycline_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452194 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.962723 |
| O1 | C14 | 1.415568 |
| O2 | C15 | 1.406462 |
| O2 | H42 | 0.962185 |
| O3 | C17 | 1.429485 |
| O3 | H43 | 0.963344 |
| O4 | C19 | 1.222302 |
| O5 | H51 | 1.029858 |
| O5 | C20 | 1.290534 |
| O6 | C23 | 1.261137 |
| O7 | C22 | 1.226706 |
| O8 | C30 | 1.318363 |
| O8 | H56 | 1.039252 |
| O9 | C31 | 1.249187 |
| N10 | C28 | 1.439860 |
| N10 | C29 | 1.438868 |
| N10 | C16 | 1.440333 |
| N11 | H54 | 1.012667 |
| N11 | H55 | 1.003554 |
| N11 | C31 | 1.333957 |
| C12 | H34 | 1.095813 |
| C12 | C15 | 1.530062 |
| C12 | C16 | 1.541935 |
| C12 | C14 | 1.541454 |
| C13 | C14 | 1.539579 |
| C13 | C17 | 1.547542 |
| C13 | H35 | 1.095101 |
| C13 | C18 | 1.510359 |
| C14 | H36 | 1.099874 |
| C15 | C20 | 1.511481 |
| C15 | C19 | 1.563777 |
| C16 | H37 | 1.098787 |
| C16 | C22 | 1.529023 |
| C17 | C25 | 1.527229 |
| C17 | C21 | 1.512550 |
| C18 | C23 | 1.401637 |
| C18 | C19 | 1.426345 |
| C20 | C24 | 1.383681 |
| C21 | C27 | 1.390232 |
| C21 | C26 | 1.392469 |
| C22 | C24 | 1.447216 |
| C23 | C26 | 1.488501 |
| C24 | C31 | 1.467202 |
| C25 | H40 | 1.092038 |
| C25 | H38 | 1.090438 |
| C25 | H39 | 1.089166 |
| C26 | C30 | 1.414253 |
| C27 | H44 | 1.081968 |
| C27 | C32 | 1.390312 |
| C28 | H45 | 1.090929 |
| C28 | H46 | 1.096472 |
| C28 | H47 | 1.093992 |
| C29 | H50 | 1.090283 |
| C29 | H49 | 1.097874 |
| C29 | H48 | 1.093192 |
| C30 | C33 | 1.399873 |
| C32 | C33 | 1.379205 |
| C32 | H52 | 1.083671 |
| C33 | H53 | 1.082605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99961257 | Eh |
| Nuclear Repulsion | 3810.64156986 | Eh |
| Electronic Energy | -5449.64118244 | Eh |
| One Electron Energy | -9851.61018058 | Eh |
| Two Electron Energy | 4401.96899815 | Eh |
| Potential Energy | -3271.43450276 | Eh |
| Kinetic Energy | 1632.43489019 | Eh |
| Virial Ratio | 2.00402143 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.63480 | 10.94170 | 0.30690 |
| y | -5.12742 | 5.00591 | -0.12151 |
| z | 17.90079 | -15.56957 | 2.33122 |
| μ [Debye] | 5.98459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99961257 | Eh |
| Dispersion correction | -0.0376737 | Eh |
| Final Single Point Energy | -1639.03728627 | Eh |
| Nuclear Repulsion | 3810.64156986 | Eh |
Report data
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