GENERAL INFO
| Title: | oxytetracycline_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396043 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H24N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.417671 |
| O1 | H41 | 0.965710 |
| O2 | C15 | 1.401044 |
| O2 | H42 | 0.965967 |
| O3 | H43 | 0.970606 |
| O3 | C17 | 1.407013 |
| O4 | C19 | 1.237241 |
| O5 | C20 | 1.289460 |
| O5 | H51 | 1.050671 |
| O6 | H52 | 0.999827 |
| O6 | C23 | 1.323246 |
| O7 | C22 | 1.224329 |
| O8 | H57 | 0.970790 |
| O8 | C30 | 1.337577 |
| O9 | C31 | 1.256269 |
| N10 | C16 | 1.440775 |
| N10 | C28 | 1.443230 |
| N10 | C29 | 1.443537 |
| N11 | C31 | 1.321889 |
| N11 | H56 | 1.008465 |
| N11 | H55 | 1.010117 |
| C12 | C15 | 1.533871 |
| C12 | H34 | 1.095194 |
| C12 | C16 | 1.538949 |
| C12 | C14 | 1.554676 |
| C13 | C14 | 1.538516 |
| C13 | C17 | 1.541779 |
| C13 | H35 | 1.093135 |
| C13 | C18 | 1.497099 |
| C14 | H36 | 1.092099 |
| C15 | C20 | 1.513951 |
| C15 | C19 | 1.537958 |
| C16 | H37 | 1.099511 |
| C16 | C22 | 1.527692 |
| C17 | C21 | 1.521042 |
| C17 | C25 | 1.532894 |
| C18 | C23 | 1.372697 |
| C18 | C19 | 1.424701 |
| C20 | C24 | 1.378324 |
| C21 | C27 | 1.379821 |
| C21 | C26 | 1.410613 |
| C22 | C24 | 1.448583 |
| C23 | C26 | 1.452130 |
| C24 | C31 | 1.473477 |
| C25 | H39 | 1.091907 |
| C25 | H40 | 1.091596 |
| C25 | H38 | 1.089551 |
| C26 | C30 | 1.411197 |
| C27 | C32 | 1.392665 |
| C27 | H44 | 1.080228 |
| C28 | H45 | 1.093208 |
| C28 | H47 | 1.097016 |
| C28 | H46 | 1.091222 |
| C29 | H49 | 1.092305 |
| C29 | H50 | 1.097425 |
| C29 | H48 | 1.090405 |
| C30 | C33 | 1.395000 |
| C32 | H53 | 1.082653 |
| C32 | C33 | 1.377899 |
| C33 | H54 | 1.082778 |
Solvation input
| CPCM Dielectric | -0.04898441Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.56456892 | Eh |
| Nuclear Repulsion | 3840.25670313 | Eh |
| Electronic Energy | -5479.82127204 | Eh |
| One Electron Energy | -9881.41960171 | Eh |
| Two Electron Energy | 4401.59832966 | Eh |
| Potential Energy | -3272.34177356 | Eh |
| Kinetic Energy | 1632.77720464 | Eh |
| Virial Ratio | 2.00415694 | |
| Dispersion correction | -0.038301175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.42061 | 7.74503 | 0.32442 |
| y | -2.35697 | 2.51055 | 0.15358 |
| z | 16.78372 | -16.45272 | 0.33100 |
| μ [Debye] | 1.24105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56456892 | Eh |
| Final Single Point Energy | -1639.60287009 | |
| CPCM Dielectric | -0.04898441 | Eh |
| Nuclear Repulsion | 3840.25670313 | Eh |
| Dispersion correction | -0.038301175 | Eh |
Report data
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