GENERAL INFO
| Title: | Flucythrinate_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419354 |
| 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 | 1.356839 |
| F2 | C27 | 1.344177 |
| O3 | C16 | 1.418353 |
| O3 | C13 | 1.344646 |
| O4 | C13 | 1.196905 |
| O5 | C19 | 1.381579 |
| O5 | C27 | 1.352229 |
| O6 | C28 | 1.368327 |
| O6 | C23 | 1.356731 |
| N7 | C24 | 1.148742 |
| C8 | H34 | 1.095242 |
| C8 | C9 | 1.536587 |
| C8 | C10 | 1.514482 |
| C8 | C13 | 1.512482 |
| C9 | C12 | 1.525294 |
| C9 | H35 | 1.093895 |
| C9 | C11 | 1.525966 |
| C10 | C15 | 1.391580 |
| C10 | C14 | 1.387834 |
| C11 | H37 | 1.092486 |
| C11 | H38 | 1.089333 |
| C11 | H36 | 1.090315 |
| C12 | H40 | 1.092547 |
| C12 | H41 | 1.089198 |
| C12 | H39 | 1.090328 |
| C14 | C17 | 1.386556 |
| C14 | H42 | 1.082765 |
| C15 | H43 | 1.082780 |
| C15 | C18 | 1.383551 |
| C16 | C20 | 1.510765 |
| C16 | H44 | 1.095168 |
| C16 | C24 | 1.465467 |
| C17 | H45 | 1.079430 |
| C17 | C19 | 1.385145 |
| C18 | H46 | 1.081868 |
| C18 | C19 | 1.385615 |
| C20 | C21 | 1.389245 |
| C20 | C22 | 1.384664 |
| C21 | H47 | 1.082971 |
| C21 | C23 | 1.388197 |
| C22 | H48 | 1.082243 |
| C22 | C25 | 1.387219 |
| C23 | C26 | 1.391183 |
| C25 | H49 | 1.081575 |
| C25 | C26 | 1.382449 |
| C26 | H50 | 1.081940 |
| C27 | H51 | 1.089939 |
| C28 | C30 | 1.385311 |
| C28 | C29 | 1.389264 |
| C29 | H52 | 1.082648 |
| C29 | C31 | 1.385936 |
| C30 | C32 | 1.386698 |
| C30 | H53 | 1.081067 |
| C31 | H54 | 1.081852 |
| C31 | C33 | 1.387910 |
| C32 | C33 | 1.386482 |
| C32 | H55 | 1.082095 |
| C33 | H56 | 1.081579 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09257239 | Eh |
| Nuclear Repulsion | 3459.39628629 | Eh |
| Electronic Energy | -5019.48885868 | Eh |
| One Electron Energy | -9010.02629920 | Eh |
| Two Electron Energy | 3990.53744052 | Eh |
| Potential Energy | -3113.81515581 | Eh |
| Kinetic Energy | 1553.72258342 | Eh |
| Virial Ratio | 2.00409982 | |
| Dispersion correction | -0.034877502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.68742 | -21.97825 | -0.29083 |
| y | -6.20463 | 5.43360 | -0.77103 |
| z | 2.22440 | -3.09819 | -0.87379 |
| μ [Debye] | 3.05289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09257239 | Eh |
| Final Single Point Energy | -1560.12744989 | |
| Nuclear Repulsion | 3459.39628629 | Eh |
| Dispersion correction | -0.034877502 | Eh |
Report data
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