GENERAL INFO
| Title: | oxytetracycline_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446464 |
| 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 | 1.413644 |
| O1 | H41 | 0.964515 |
| O2 | H56 | 0.987388 |
| O2 | C15 | 1.407328 |
| O3 | H42 | 0.960848 |
| O3 | C17 | 1.416684 |
| O4 | C19 | 1.240492 |
| O5 | C20 | 1.253258 |
| O6 | H55 | 1.043495 |
| O6 | C23 | 1.326743 |
| O7 | C22 | 1.217624 |
| O8 | C30 | 1.334366 |
| O8 | H54 | 0.974975 |
| O9 | C31 | 1.218530 |
| N10 | C28 | 1.442893 |
| N10 | C16 | 1.455684 |
| N10 | C29 | 1.444715 |
| N11 | H53 | 1.004395 |
| N11 | C31 | 1.369280 |
| N11 | H50 | 1.009643 |
| C12 | C16 | 1.528524 |
| C12 | H34 | 1.095552 |
| C12 | C15 | 1.512428 |
| C12 | C14 | 1.529138 |
| C13 | H35 | 1.098048 |
| C13 | C14 | 1.559909 |
| C13 | C17 | 1.536297 |
| C13 | C18 | 1.504656 |
| C14 | H36 | 1.091423 |
| C15 | C19 | 1.517181 |
| C15 | C20 | 1.534231 |
| C16 | H37 | 1.096367 |
| C16 | C22 | 1.552944 |
| C17 | C25 | 1.527995 |
| C17 | C21 | 1.530496 |
| C18 | C19 | 1.438309 |
| C18 | C23 | 1.363848 |
| C20 | C24 | 1.397019 |
| C21 | C26 | 1.406252 |
| C21 | C27 | 1.383933 |
| C22 | C24 | 1.449801 |
| C23 | C26 | 1.457277 |
| C24 | C31 | 1.482453 |
| C25 | H38 | 1.086954 |
| C25 | H40 | 1.089780 |
| C25 | H39 | 1.092168 |
| C26 | C30 | 1.407654 |
| C27 | H43 | 1.079964 |
| C27 | C32 | 1.391721 |
| C28 | H45 | 1.094885 |
| C28 | H46 | 1.090031 |
| C28 | H44 | 1.095589 |
| C29 | H47 | 1.093439 |
| C29 | H49 | 1.090546 |
| C29 | H48 | 1.097281 |
| C30 | C33 | 1.395924 |
| C32 | H51 | 1.082712 |
| C32 | C33 | 1.376222 |
| C33 | H52 | 1.082012 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99913042 | Eh |
| Nuclear Repulsion | 3790.77330033 | Eh |
| Electronic Energy | -5429.77243075 | Eh |
| One Electron Energy | -9811.07816081 | Eh |
| Two Electron Energy | 4381.30573005 | Eh |
| Potential Energy | -3271.44153769 | Eh |
| Kinetic Energy | 1632.44240727 | Eh |
| Virial Ratio | 2.00401651 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.33944 | -0.20442 | 5.13502 |
| y | 23.46188 | -22.01744 | 1.44444 |
| z | -2.95201 | 3.82301 | 0.87100 |
| μ [Debye] | 13.73828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99913042 | Eh |
| Dispersion correction | -0.03792026 | Eh |
| Final Single Point Energy | -1639.03705068 | Eh |
| Nuclear Repulsion | 3790.77330033 | Eh |
Report data
This HTML file
