GENERAL INFO
| Title: | Flucythrinate_CONF876_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412487 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.355311 |
| F2 | C27 | 1.335371 |
| O3 | C16 | 1.427145 |
| O3 | C13 | 1.343898 |
| O4 | C13 | 1.198057 |
| O5 | C19 | 1.366673 |
| O5 | C27 | 1.357246 |
| O6 | C28 | 1.367875 |
| O6 | C23 | 1.359941 |
| N7 | C24 | 1.148237 |
| C8 | H34 | 1.094921 |
| C8 | C13 | 1.513359 |
| C8 | C9 | 1.532622 |
| C8 | C10 | 1.517380 |
| C9 | H35 | 1.093691 |
| C9 | C12 | 1.524792 |
| C9 | C11 | 1.525667 |
| C10 | C15 | 1.393283 |
| C10 | C14 | 1.386245 |
| C11 | H37 | 1.089573 |
| C11 | H36 | 1.092395 |
| C11 | H38 | 1.090273 |
| C12 | H41 | 1.092454 |
| C12 | H40 | 1.090272 |
| C12 | H39 | 1.089598 |
| C14 | C17 | 1.387619 |
| C14 | H42 | 1.082655 |
| C15 | H43 | 1.082563 |
| C15 | C18 | 1.381367 |
| C16 | C24 | 1.462092 |
| C16 | C20 | 1.509547 |
| C16 | H44 | 1.094200 |
| C17 | H45 | 1.081392 |
| C17 | C19 | 1.386964 |
| C18 | C19 | 1.388327 |
| C18 | H46 | 1.082001 |
| C20 | C21 | 1.386557 |
| C20 | C22 | 1.390684 |
| C21 | H47 | 1.083289 |
| C21 | C23 | 1.387642 |
| C22 | H48 | 1.082021 |
| C22 | C25 | 1.384681 |
| C23 | C26 | 1.390026 |
| C25 | C26 | 1.386092 |
| C25 | H49 | 1.081778 |
| C26 | H50 | 1.082880 |
| C27 | H51 | 1.094982 |
| C28 | C30 | 1.385418 |
| C28 | C29 | 1.389410 |
| C29 | C31 | 1.386112 |
| C29 | H52 | 1.083522 |
| C30 | C32 | 1.387783 |
| C30 | H53 | 1.082003 |
| C31 | C33 | 1.388203 |
| C31 | H54 | 1.081745 |
| C32 | C33 | 1.386329 |
| C32 | H55 | 1.081918 |
| C33 | H56 | 1.081288 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09143963 | Eh |
| Nuclear Repulsion | 3445.53401308 | Eh |
| Electronic Energy | -5005.62545271 | Eh |
| One Electron Energy | -8981.03608619 | Eh |
| Two Electron Energy | 3975.41063348 | Eh |
| Potential Energy | -3113.81198658 | Eh |
| Kinetic Energy | 1553.72054696 | Eh |
| Virial Ratio | 2.00410041 | |
| Dispersion correction | -0.036212401 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.50293 | -21.17138 | -0.66845 |
| y | -13.91895 | 13.06133 | -0.85762 |
| z | 6.11460 | -6.47793 | -0.36333 |
| μ [Debye] | 2.91404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09143963 | Eh |
| Final Single Point Energy | -1560.12765203 | |
| Nuclear Repulsion | 3445.53401308 | Eh |
| Dispersion correction | -0.036212401 | Eh |
Report data
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