GENERAL INFO
| Title: | oxytetracycline_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446429 |
| 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 | 1.416902 |
| O1 | H41 | 0.961589 |
| O2 | H42 | 0.988411 |
| O2 | C15 | 1.397350 |
| O3 | C17 | 1.411685 |
| O3 | H43 | 0.967513 |
| O4 | C19 | 1.234120 |
| O5 | C20 | 1.291059 |
| O5 | H51 | 1.021631 |
| O6 | C23 | 1.249002 |
| O7 | C22 | 1.225250 |
| O8 | C30 | 1.323486 |
| O8 | H56 | 1.017192 |
| O9 | C31 | 1.246384 |
| N10 | C16 | 1.446035 |
| N10 | C28 | 1.441712 |
| N10 | C29 | 1.443067 |
| N11 | H54 | 1.011071 |
| N11 | C31 | 1.337099 |
| N11 | H55 | 1.003799 |
| C12 | C16 | 1.547306 |
| C12 | C15 | 1.515044 |
| C12 | H34 | 1.096865 |
| C12 | C14 | 1.536760 |
| C13 | C14 | 1.533927 |
| C13 | C18 | 1.516840 |
| C13 | H35 | 1.102888 |
| C13 | C17 | 1.551458 |
| C14 | H36 | 1.096304 |
| C15 | C20 | 1.515089 |
| C15 | C19 | 1.552216 |
| C16 | C22 | 1.530504 |
| C16 | H37 | 1.096790 |
| C17 | C21 | 1.532926 |
| C17 | C25 | 1.522408 |
| C18 | C23 | 1.420931 |
| C18 | C19 | 1.404720 |
| C20 | C24 | 1.382647 |
| C21 | C27 | 1.387244 |
| C21 | C26 | 1.400979 |
| C22 | C24 | 1.453109 |
| C23 | C26 | 1.489164 |
| C24 | C31 | 1.464776 |
| C25 | H39 | 1.087100 |
| C25 | H38 | 1.089059 |
| C25 | H40 | 1.090358 |
| C26 | C30 | 1.412832 |
| C27 | H44 | 1.080033 |
| C27 | C32 | 1.390491 |
| C28 | H46 | 1.094378 |
| C28 | H45 | 1.096656 |
| C28 | H47 | 1.091547 |
| C29 | H50 | 1.098721 |
| C29 | H49 | 1.093567 |
| C29 | H48 | 1.087240 |
| C30 | C33 | 1.397661 |
| C32 | H52 | 1.083746 |
| C32 | C33 | 1.378289 |
| C33 | H53 | 1.082551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00404808 | Eh |
| Nuclear Repulsion | 3762.75679744 | Eh |
| Electronic Energy | -5401.76084552 | Eh |
| One Electron Energy | -9755.15658026 | Eh |
| Two Electron Energy | 4353.39573474 | Eh |
| Potential Energy | -3271.45361254 | Eh |
| Kinetic Energy | 1632.44956447 | Eh |
| Virial Ratio | 2.00401512 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.46143 | -2.37625 | 1.08518 |
| y | -4.80441 | 3.34678 | -1.45763 |
| z | 24.74076 | -22.13518 | 2.60558 |
| μ [Debye] | 8.07451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00404808 | Eh |
| Dispersion correction | -0.03699 | Eh |
| Final Single Point Energy | -1639.04103808 | Eh |
| Nuclear Repulsion | 3762.75679744 | Eh |
Report data
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