GENERAL INFO
| Title: | oxytetracycline_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446466 |
| 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 | 1.427723 |
| O1 | H41 | 0.963951 |
| O2 | C15 | 1.403474 |
| O2 | H56 | 0.986330 |
| O3 | C17 | 1.404760 |
| O3 | H42 | 0.969727 |
| O4 | C19 | 1.232643 |
| O5 | C20 | 1.253396 |
| O6 | C23 | 1.332994 |
| O6 | H55 | 1.013998 |
| O7 | C22 | 1.217518 |
| O8 | C30 | 1.337722 |
| O8 | H54 | 0.971103 |
| O9 | C31 | 1.216236 |
| N10 | C16 | 1.446144 |
| N10 | C28 | 1.442380 |
| N10 | C29 | 1.442142 |
| N11 | H50 | 1.010337 |
| N11 | C31 | 1.371403 |
| N11 | H53 | 1.005003 |
| C12 | C15 | 1.524067 |
| C12 | H34 | 1.096088 |
| C12 | C16 | 1.536001 |
| C12 | C14 | 1.544960 |
| C13 | C17 | 1.539539 |
| C13 | H35 | 1.094977 |
| C13 | C14 | 1.539505 |
| C13 | C18 | 1.492019 |
| C14 | H36 | 1.092835 |
| C15 | C19 | 1.531717 |
| C15 | C20 | 1.538363 |
| C16 | C22 | 1.551950 |
| C16 | H37 | 1.098827 |
| C17 | C21 | 1.520836 |
| C17 | C25 | 1.536431 |
| C18 | C23 | 1.361102 |
| C18 | C19 | 1.443666 |
| C20 | C24 | 1.398451 |
| C21 | C27 | 1.380829 |
| C21 | C26 | 1.407701 |
| C22 | C24 | 1.447518 |
| C23 | C26 | 1.457607 |
| C24 | C31 | 1.489187 |
| C25 | H38 | 1.089525 |
| C25 | H39 | 1.091541 |
| C25 | H40 | 1.090533 |
| C26 | C30 | 1.408522 |
| C27 | H43 | 1.079985 |
| C27 | C32 | 1.390364 |
| C28 | H46 | 1.094277 |
| C28 | H44 | 1.094573 |
| C28 | H45 | 1.091741 |
| C29 | H47 | 1.093531 |
| C29 | H48 | 1.095501 |
| C29 | H49 | 1.090643 |
| C30 | C33 | 1.394465 |
| C32 | H51 | 1.082901 |
| C32 | C33 | 1.378836 |
| C33 | H52 | 1.081978 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00078027 | Eh |
| Nuclear Repulsion | 3810.86698915 | Eh |
| Electronic Energy | -5449.86776942 | Eh |
| One Electron Energy | -9850.57435453 | Eh |
| Two Electron Energy | 4400.70658511 | Eh |
| Potential Energy | -3271.44187420 | Eh |
| Kinetic Energy | 1632.44109393 | Eh |
| Virial Ratio | 2.00401833 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.83399 | -3.90023 | 3.93376 |
| y | 16.34592 | -14.94373 | 1.40220 |
| z | -3.47170 | 4.80166 | 1.32996 |
| μ [Debye] | 11.14033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00078027 | Eh |
| Dispersion correction | -0.03784403 | Eh |
| Final Single Point Energy | -1639.0386243 | Eh |
| Nuclear Repulsion | 3810.86698915 | Eh |
Report data
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