GENERAL INFO
| Title: | oxytetracycline_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446462 |
| 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 | 1.418355 |
| O1 | H41 | 0.965232 |
| O2 | C15 | 1.407868 |
| O2 | H42 | 0.964505 |
| O3 | C17 | 1.420127 |
| O3 | H43 | 0.964860 |
| O4 | C19 | 1.236557 |
| O5 | C20 | 1.293035 |
| O5 | H51 | 1.046014 |
| O6 | C23 | 1.269076 |
| O7 | C22 | 1.224131 |
| O8 | H56 | 1.009605 |
| O8 | C30 | 1.339907 |
| O9 | C31 | 1.260178 |
| N10 | C28 | 1.444935 |
| N10 | C16 | 1.437841 |
| N10 | C29 | 1.442745 |
| N11 | H54 | 1.009636 |
| N11 | H55 | 1.008239 |
| N11 | C31 | 1.322058 |
| C12 | C14 | 1.543129 |
| C12 | C15 | 1.533135 |
| C12 | H34 | 1.096180 |
| C12 | C16 | 1.550181 |
| C13 | H35 | 1.093518 |
| C13 | C17 | 1.539356 |
| C13 | C18 | 1.506256 |
| C13 | C14 | 1.539521 |
| C14 | H36 | 1.093391 |
| C15 | C20 | 1.513449 |
| C15 | C19 | 1.556788 |
| C16 | H37 | 1.096636 |
| C16 | C22 | 1.533849 |
| C17 | C25 | 1.531308 |
| C17 | C21 | 1.508042 |
| C18 | C23 | 1.403047 |
| C18 | C19 | 1.417085 |
| C20 | C24 | 1.380841 |
| C21 | C26 | 1.400605 |
| C21 | C27 | 1.385477 |
| C22 | C24 | 1.451088 |
| C23 | C26 | 1.484473 |
| C24 | C31 | 1.470216 |
| C25 | H38 | 1.088516 |
| C25 | H40 | 1.091049 |
| C25 | H39 | 1.093382 |
| C26 | C30 | 1.408225 |
| C27 | C32 | 1.391902 |
| C27 | H44 | 1.080081 |
| C28 | H46 | 1.090368 |
| C28 | H45 | 1.098433 |
| C28 | H47 | 1.092983 |
| C29 | H49 | 1.090352 |
| C29 | H50 | 1.098428 |
| C29 | H48 | 1.092176 |
| C30 | C33 | 1.395033 |
| C32 | H52 | 1.082548 |
| C32 | C33 | 1.380909 |
| C33 | H53 | 1.082850 |
Solvation input
| CPCM Dielectric | -0.14869392Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.09866216 | Eh |
| Nuclear Repulsion | 3851.72266141 | Eh |
| Electronic Energy | -5490.82132357 | Eh |
| One Electron Energy | -9936.29087986 | Eh |
| Two Electron Energy | 4445.46955629 | Eh |
| Potential Energy | -3271.43944729 | Eh |
| Kinetic Energy | 1632.34078513 | Eh |
| Virial Ratio | 2.00413999 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.52354 | 13.35959 | -1.16395 |
| y | -2.55188 | 3.68958 | 1.13770 |
| z | 16.27492 | -12.32341 | 3.95151 |
| μ [Debye] | 10.86261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.09866216 | Eh |
| Dispersion correction | -0.04037414 | Eh |
| Final Single Point Energy | -1639.1390363 | Eh |
| CPCM Dielectric | -0.14869392 | Eh |
| Nuclear Repulsion | 3851.72266141 | Eh |
Report data
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