GENERAL INFO
| Title: | oxytetracycline_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446479 |
| 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 | 1.425959 |
| O1 | H41 | 0.964291 |
| O2 | C15 | 1.400750 |
| O2 | H50 | 0.990329 |
| O3 | H42 | 0.969387 |
| O3 | C17 | 1.405292 |
| O4 | C19 | 1.231621 |
| O5 | C20 | 1.230664 |
| O6 | C23 | 1.333519 |
| O6 | H56 | 1.012966 |
| O7 | C22 | 1.239302 |
| O8 | C30 | 1.337757 |
| O8 | H55 | 0.971149 |
| O9 | C31 | 1.218498 |
| N10 | C29 | 1.442050 |
| N10 | C28 | 1.441238 |
| N10 | C16 | 1.449772 |
| N11 | H53 | 1.011400 |
| N11 | H54 | 1.004248 |
| N11 | C31 | 1.365473 |
| C12 | C16 | 1.532630 |
| C12 | H34 | 1.095776 |
| C12 | C15 | 1.522408 |
| C12 | C14 | 1.541895 |
| C13 | H35 | 1.095346 |
| C13 | C14 | 1.541898 |
| C13 | C17 | 1.538930 |
| C13 | C18 | 1.492090 |
| C14 | H36 | 1.093128 |
| C15 | C19 | 1.530211 |
| C15 | C20 | 1.547381 |
| C16 | C22 | 1.546316 |
| C16 | H37 | 1.097470 |
| C17 | C21 | 1.520504 |
| C17 | C25 | 1.536209 |
| C18 | C23 | 1.360501 |
| C18 | C19 | 1.445985 |
| C20 | C24 | 1.416713 |
| C21 | C27 | 1.380912 |
| C21 | C26 | 1.407728 |
| C22 | C24 | 1.427223 |
| C23 | C26 | 1.458314 |
| C24 | C31 | 1.488515 |
| C25 | H39 | 1.091481 |
| C25 | H38 | 1.089491 |
| C25 | H40 | 1.090529 |
| C26 | C30 | 1.408310 |
| C27 | H43 | 1.079939 |
| C27 | C32 | 1.390588 |
| C28 | H44 | 1.097195 |
| C28 | H46 | 1.093416 |
| C28 | H45 | 1.090423 |
| C29 | H47 | 1.095281 |
| C29 | H48 | 1.094497 |
| C29 | H49 | 1.091464 |
| C30 | C33 | 1.394630 |
| C32 | H51 | 1.082905 |
| C32 | C33 | 1.378735 |
| C33 | H52 | 1.082031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1639.00248843 | Eh |
| Nuclear Repulsion | 3823.23272103 | Eh |
| Electronic Energy | -5462.23520946 | Eh |
| One Electron Energy | -9875.25158574 | Eh |
| Two Electron Energy | 4413.01637628 | Eh |
| Potential Energy | -3271.43710967 | Eh |
| Kinetic Energy | 1632.43462123 | Eh |
| Virial Ratio | 2.00402336 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.29517 | -5.11509 | 4.18008 |
| y | -16.59937 | 15.25734 | -1.34203 |
| z | 7.91644 | -7.36999 | 0.54645 |
| μ [Debye] | 11.24518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1639.00248843 | Eh |
| Dispersion correction | -0.03827605 | Eh |
| Final Single Point Energy | -1639.04076448 | Eh |
| Nuclear Repulsion | 3823.23272103 | Eh |
Report data
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