GENERAL INFO
| Title: | oxytetracycline_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396039 |
| 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 | H41 | 0.963199 |
| O1 | C14 | 1.413800 |
| O2 | H42 | 0.965967 |
| O2 | C15 | 1.398227 |
| O3 | H43 | 0.964867 |
| O3 | C17 | 1.419312 |
| O4 | C19 | 1.243417 |
| O5 | C20 | 1.288333 |
| O5 | H51 | 1.046122 |
| O6 | C23 | 1.318582 |
| O6 | H52 | 1.013122 |
| O7 | C22 | 1.225201 |
| O8 | H57 | 0.971196 |
| O8 | C30 | 1.336196 |
| O9 | C31 | 1.255772 |
| N10 | C16 | 1.448457 |
| N10 | C28 | 1.444536 |
| N10 | C29 | 1.445254 |
| N11 | C31 | 1.322343 |
| N11 | H56 | 1.008392 |
| N11 | H55 | 1.009915 |
| C12 | C15 | 1.520962 |
| C12 | H34 | 1.096157 |
| C12 | C16 | 1.535977 |
| C12 | C14 | 1.539963 |
| C13 | C18 | 1.507344 |
| C13 | H35 | 1.097420 |
| C13 | C14 | 1.545743 |
| C13 | C17 | 1.546525 |
| C14 | H36 | 1.093974 |
| C15 | C20 | 1.509547 |
| C15 | C19 | 1.526386 |
| C16 | C22 | 1.532352 |
| C16 | H37 | 1.098197 |
| C17 | C25 | 1.521499 |
| C17 | C21 | 1.533084 |
| C18 | C23 | 1.377260 |
| C18 | C19 | 1.420424 |
| C20 | C24 | 1.379306 |
| C21 | C26 | 1.412000 |
| C21 | C27 | 1.380815 |
| C22 | C24 | 1.447776 |
| C23 | C26 | 1.449517 |
| C24 | C31 | 1.471025 |
| C25 | H40 | 1.088480 |
| C25 | H39 | 1.089254 |
| C25 | H38 | 1.089655 |
| C26 | C30 | 1.410861 |
| C27 | H44 | 1.079590 |
| C27 | C32 | 1.393074 |
| C28 | H45 | 1.090634 |
| C28 | H47 | 1.092553 |
| C28 | H46 | 1.096853 |
| C29 | H50 | 1.092039 |
| C29 | H49 | 1.091142 |
| C29 | H48 | 1.098125 |
| C30 | C33 | 1.394237 |
| C32 | H53 | 1.082442 |
| C32 | C33 | 1.376437 |
| C33 | H54 | 1.082566 |
Solvation input
| CPCM Dielectric | -0.05478067Eh |
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 | -1639.56587354 | Eh |
| Nuclear Repulsion | 3812.12986641 | Eh |
| Electronic Energy | -5451.69573995 | Eh |
| One Electron Energy | -9825.92279251 | Eh |
| Two Electron Energy | 4374.22705256 | Eh |
| Potential Energy | -3272.34605116 | Eh |
| Kinetic Energy | 1632.78017761 | Eh |
| Virial Ratio | 2.00415592 | |
| Dispersion correction | -0.038312702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.31918 | 3.94672 | -0.37245 |
| y | 0.83903 | -0.93353 | -0.09450 |
| z | 25.28016 | -24.16754 | 1.11262 |
| μ [Debye] | 2.99195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.56587354 | Eh |
| Final Single Point Energy | -1639.60418625 | |
| CPCM Dielectric | -0.05478067 | Eh |
| Nuclear Repulsion | 3812.12986641 | Eh |
| Dispersion correction | -0.038312702 | Eh |
Report data
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