GENERAL INFO
| Title: | oxytetracycline_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452216 |
| 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 | 0.964865 |
| O1 | C14 | 1.412533 |
| O2 | C15 | 1.404424 |
| O2 | H50 | 0.990640 |
| O3 | C17 | 1.417274 |
| O3 | H42 | 0.960875 |
| O4 | C19 | 1.243082 |
| O5 | C20 | 1.230215 |
| O6 | H56 | 1.057506 |
| O6 | C23 | 1.323759 |
| O7 | C22 | 1.239985 |
| O8 | C30 | 1.333698 |
| O8 | H55 | 0.975985 |
| O9 | C31 | 1.218986 |
| N10 | C16 | 1.455904 |
| N10 | C28 | 1.442180 |
| N10 | C29 | 1.441225 |
| N11 | H53 | 1.011965 |
| N11 | H54 | 1.004060 |
| N11 | C31 | 1.365407 |
| C12 | H34 | 1.095698 |
| C12 | C16 | 1.527727 |
| C12 | C15 | 1.510086 |
| C12 | C14 | 1.530722 |
| C13 | H35 | 1.098137 |
| C13 | C14 | 1.560722 |
| C13 | C17 | 1.536424 |
| C13 | C18 | 1.504262 |
| C14 | H36 | 1.091338 |
| C15 | C19 | 1.514749 |
| C15 | C20 | 1.541647 |
| C16 | C22 | 1.546685 |
| C16 | H37 | 1.096431 |
| C17 | C25 | 1.528381 |
| C17 | C21 | 1.531267 |
| C18 | C23 | 1.365516 |
| C18 | C19 | 1.435170 |
| C20 | C24 | 1.417982 |
| C21 | C26 | 1.406051 |
| C21 | C27 | 1.384193 |
| C22 | C24 | 1.429191 |
| C23 | C26 | 1.456719 |
| C24 | C31 | 1.485817 |
| C25 | H39 | 1.086955 |
| C25 | H38 | 1.089761 |
| C25 | H40 | 1.092030 |
| C26 | C30 | 1.408086 |
| C27 | H43 | 1.079999 |
| C27 | C32 | 1.391765 |
| C28 | H45 | 1.090485 |
| C28 | H46 | 1.093603 |
| C28 | H44 | 1.098011 |
| C29 | H49 | 1.089867 |
| C29 | H48 | 1.095039 |
| C29 | H47 | 1.095762 |
| C30 | C33 | 1.395817 |
| C32 | H51 | 1.082728 |
| C32 | C33 | 1.376201 |
| C33 | H52 | 1.081996 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99989606 | Eh |
| Nuclear Repulsion | 3793.50703379 | Eh |
| Electronic Energy | -5432.50692985 | Eh |
| One Electron Energy | -9816.43393540 | Eh |
| Two Electron Energy | 4383.92700555 | Eh |
| Potential Energy | -3271.44828520 | Eh |
| Kinetic Energy | 1632.44838914 | Eh |
| Virial Ratio | 2.00401330 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.96901 | -0.75285 | 5.21616 |
| y | -26.03644 | 23.87210 | -2.16434 |
| z | 6.01456 | -5.25697 | 0.75759 |
| μ [Debye] | 14.48304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99989606 | Eh |
| Dispersion correction | -0.03783025 | Eh |
| Final Single Point Energy | -1639.0377263 | Eh |
| Nuclear Repulsion | 3793.50703379 | Eh |
Report data
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