GENERAL INFO
| Title: | oxytetracycline_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446468 |
| 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 | 1.424750 |
| O1 | H41 | 0.964510 |
| O2 | C15 | 1.411462 |
| O2 | H56 | 0.969316 |
| O3 | H42 | 0.964309 |
| O3 | C17 | 1.417439 |
| O4 | C19 | 1.243535 |
| O5 | H50 | 0.971441 |
| O5 | C20 | 1.327622 |
| O6 | C23 | 1.319731 |
| O6 | H55 | 1.020226 |
| O7 | C22 | 1.221582 |
| O8 | C30 | 1.336110 |
| O8 | H54 | 0.972581 |
| O9 | C31 | 1.260199 |
| N10 | C28 | 1.445308 |
| N10 | C16 | 1.455822 |
| N10 | C29 | 1.448282 |
| N11 | H53 | 1.014302 |
| N11 | C31 | 1.299393 |
| C12 | C16 | 1.532387 |
| C12 | H34 | 1.096528 |
| C12 | C15 | 1.519520 |
| C12 | C14 | 1.529302 |
| C13 | H35 | 1.097436 |
| C13 | C14 | 1.548234 |
| C13 | C17 | 1.538604 |
| C13 | C18 | 1.507768 |
| C14 | H36 | 1.093100 |
| C15 | C19 | 1.524425 |
| C15 | C20 | 1.512961 |
| C16 | H37 | 1.094953 |
| C16 | C22 | 1.534415 |
| C17 | C25 | 1.525772 |
| C17 | C21 | 1.530240 |
| C18 | C19 | 1.424444 |
| C18 | C23 | 1.374874 |
| C20 | C24 | 1.346015 |
| C21 | C26 | 1.410652 |
| C21 | C27 | 1.381473 |
| C22 | C24 | 1.453006 |
| C23 | C26 | 1.451429 |
| C24 | C31 | 1.519219 |
| C25 | H39 | 1.088838 |
| C25 | H38 | 1.090017 |
| C25 | H40 | 1.090715 |
| C26 | C30 | 1.410583 |
| C27 | H43 | 1.079630 |
| C27 | C32 | 1.393099 |
| C28 | H44 | 1.092834 |
| C28 | H45 | 1.089981 |
| C28 | H46 | 1.096974 |
| C29 | H48 | 1.091794 |
| C29 | H47 | 1.090958 |
| C29 | H49 | 1.098201 |
| C30 | C33 | 1.395420 |
| C32 | C33 | 1.375789 |
| C32 | H51 | 1.082433 |
| C33 | H52 | 1.082630 |
Solvation input
| CPCM Dielectric | -0.17642696Eh |
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 | -1639.04041556 | Eh |
| Nuclear Repulsion | 3795.26928663 | Eh |
| Electronic Energy | -5434.30970218 | Eh |
| One Electron Energy | -9817.88091410 | Eh |
| Two Electron Energy | 4383.57121191 | Eh |
| Potential Energy | -3271.32771417 | Eh |
| Kinetic Energy | 1632.28729861 | Eh |
| Virial Ratio | 2.00413721 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.89797 | 4.47617 | 12.37413 |
| y | 26.84409 | -20.85333 | 5.99076 |
| z | -2.74839 | 5.75699 | 3.00860 |
| μ [Debye] | 35.77169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.04041556 | Eh |
| Dispersion correction | -0.03898957 | Eh |
| Final Single Point Energy | -1639.07940513 | Eh |
| CPCM Dielectric | -0.17642696 | Eh |
| Nuclear Repulsion | 3795.26928663 | Eh |
Report data
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