GENERAL INFO
| Title: | Flucythrinate_CONF295_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412525 |
| 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 | 1.337996 |
| F2 | C27 | 1.351919 |
| O3 | C16 | 1.429278 |
| O3 | C13 | 1.343108 |
| O4 | C13 | 1.197772 |
| O5 | C19 | 1.368901 |
| O5 | C27 | 1.359982 |
| O6 | C23 | 1.357764 |
| O6 | C28 | 1.369775 |
| N7 | C24 | 1.148151 |
| C8 | H34 | 1.094608 |
| C8 | C10 | 1.518393 |
| C8 | C9 | 1.531457 |
| C8 | C13 | 1.514899 |
| C9 | C12 | 1.524817 |
| C9 | C11 | 1.526216 |
| C9 | H35 | 1.093681 |
| C10 | C14 | 1.391412 |
| C10 | C15 | 1.389746 |
| C11 | H38 | 1.092377 |
| C11 | H37 | 1.090232 |
| C11 | H36 | 1.089766 |
| C12 | H40 | 1.092307 |
| C12 | H41 | 1.089640 |
| C12 | H39 | 1.090323 |
| C14 | C17 | 1.382993 |
| C14 | H42 | 1.082639 |
| C15 | C18 | 1.387358 |
| C15 | H43 | 1.082396 |
| C16 | C24 | 1.462607 |
| C16 | H44 | 1.093929 |
| C16 | C20 | 1.508804 |
| C17 | H45 | 1.081504 |
| C17 | C19 | 1.385921 |
| C18 | H46 | 1.081895 |
| C18 | C19 | 1.387809 |
| C20 | C22 | 1.387750 |
| C20 | C21 | 1.389353 |
| C21 | H47 | 1.081740 |
| C21 | C23 | 1.389674 |
| C22 | H48 | 1.082535 |
| C22 | C25 | 1.385047 |
| C23 | C26 | 1.390399 |
| C25 | H49 | 1.081692 |
| C25 | C26 | 1.383436 |
| C26 | H50 | 1.082579 |
| C27 | H51 | 1.094853 |
| C28 | C30 | 1.388492 |
| C28 | C29 | 1.386577 |
| C29 | H52 | 1.081988 |
| C29 | C31 | 1.386371 |
| C30 | H53 | 1.082093 |
| C30 | C32 | 1.386490 |
| C31 | H54 | 1.081863 |
| C31 | C33 | 1.386798 |
| C32 | H55 | 1.081955 |
| C32 | C33 | 1.387110 |
| C33 | H56 | 1.081441 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09005544 | Eh |
| Nuclear Repulsion | 3517.73940632 | Eh |
| Electronic Energy | -5077.82946176 | Eh |
| One Electron Energy | -9125.60530217 | Eh |
| Two Electron Energy | 4047.77584041 | Eh |
| Potential Energy | -3113.80456238 | Eh |
| Kinetic Energy | 1553.71450694 | Eh |
| Virial Ratio | 2.00410342 | |
| Dispersion correction | -0.037650193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.62093 | -21.81758 | -0.19665 |
| y | -10.00799 | 9.42239 | -0.58560 |
| z | -21.01302 | 20.16956 | -0.84345 |
| μ [Debye] | 2.65737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09005544 | Eh |
| Final Single Point Energy | -1560.12770563 | |
| Nuclear Repulsion | 3517.73940632 | Eh |
| Dispersion correction | -0.037650193 | Eh |
Report data
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