GENERAL INFO
| Title: | oxytetracycline_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446477 |
| 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 | 1.425603 |
| O1 | H41 | 0.964294 |
| O2 | C15 | 1.400528 |
| O2 | H50 | 0.990803 |
| O3 | C17 | 1.405297 |
| O3 | H42 | 0.969228 |
| O4 | C19 | 1.231918 |
| O5 | C20 | 1.230674 |
| O6 | C23 | 1.333037 |
| O6 | H56 | 1.014161 |
| O7 | C22 | 1.239304 |
| O8 | C30 | 1.337559 |
| O8 | H55 | 0.971322 |
| O9 | C31 | 1.218540 |
| N10 | C28 | 1.442008 |
| N10 | C29 | 1.441995 |
| N10 | C16 | 1.452313 |
| N11 | H53 | 1.011525 |
| N11 | H54 | 1.004161 |
| N11 | C31 | 1.365333 |
| C12 | C15 | 1.522557 |
| C12 | C16 | 1.531676 |
| C12 | H34 | 1.095705 |
| C12 | C14 | 1.541852 |
| C13 | C14 | 1.542453 |
| C13 | C17 | 1.539678 |
| C13 | H35 | 1.095633 |
| C13 | C18 | 1.491893 |
| C14 | H36 | 1.093234 |
| C15 | C19 | 1.529696 |
| C15 | C20 | 1.546701 |
| C16 | H37 | 1.097262 |
| C16 | C22 | 1.546084 |
| C17 | C21 | 1.520482 |
| C17 | C25 | 1.536810 |
| C18 | C23 | 1.360390 |
| C18 | C19 | 1.445085 |
| C20 | C24 | 1.416095 |
| C21 | C26 | 1.407553 |
| C21 | C27 | 1.381158 |
| C22 | C24 | 1.426420 |
| C23 | C26 | 1.457908 |
| C24 | C31 | 1.487588 |
| C25 | H38 | 1.089660 |
| C25 | H40 | 1.090509 |
| C25 | H39 | 1.091563 |
| C26 | C30 | 1.408446 |
| C27 | H43 | 1.079922 |
| C27 | C32 | 1.390495 |
| C28 | H46 | 1.097467 |
| C28 | H45 | 1.093264 |
| C28 | H44 | 1.090413 |
| C29 | H48 | 1.095358 |
| C29 | H49 | 1.094382 |
| C29 | H47 | 1.091359 |
| C30 | C33 | 1.394466 |
| C32 | H51 | 1.082898 |
| C32 | C33 | 1.378830 |
| C33 | H52 | 1.082032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00268174 | Eh |
| Nuclear Repulsion | 3820.89841523 | Eh |
| Electronic Energy | -5459.90109698 | Eh |
| One Electron Energy | -9870.57754796 | Eh |
| Two Electron Energy | 4410.67645099 | Eh |
| Potential Energy | -3271.43881106 | Eh |
| Kinetic Energy | 1632.43612932 | Eh |
| Virial Ratio | 2.00402255 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.46523 | -4.33968 | 4.12555 |
| y | -16.93558 | 15.53729 | -1.39829 |
| z | 7.66927 | -7.15665 | 0.51262 |
| μ [Debye] | 11.14865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00268174 | Eh |
| Dispersion correction | -0.03816399 | Eh |
| Final Single Point Energy | -1639.04084573 | Eh |
| Nuclear Repulsion | 3820.89841523 | Eh |
Report data
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