GENERAL INFO
| Title: | Flucythrinate_CONF549_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459863 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.353402 |
| F2 | C27 | 1.335433 |
| O3 | C16 | 1.427649 |
| O3 | C13 | 1.342822 |
| O4 | C13 | 1.198097 |
| O5 | C19 | 1.368950 |
| O5 | C27 | 1.357244 |
| O6 | C28 | 1.364430 |
| O6 | C23 | 1.360253 |
| N7 | C24 | 1.148273 |
| C8 | C10 | 1.517975 |
| C8 | C13 | 1.513024 |
| C8 | H34 | 1.095304 |
| C8 | C9 | 1.533530 |
| C9 | C12 | 1.524795 |
| C9 | H35 | 1.094099 |
| C9 | C11 | 1.525654 |
| C10 | C14 | 1.390060 |
| C10 | C15 | 1.389349 |
| C11 | H36 | 1.090435 |
| C11 | H37 | 1.092558 |
| C11 | H38 | 1.089149 |
| C12 | H39 | 1.089623 |
| C12 | H41 | 1.092706 |
| C12 | H40 | 1.090261 |
| C14 | C17 | 1.384084 |
| C14 | H42 | 1.082966 |
| C15 | H43 | 1.082646 |
| C15 | C18 | 1.385502 |
| C16 | C24 | 1.463411 |
| C16 | C20 | 1.509594 |
| C16 | H44 | 1.094435 |
| C17 | H45 | 1.082051 |
| C17 | C19 | 1.387244 |
| C18 | C19 | 1.387922 |
| C18 | H46 | 1.081166 |
| C20 | C22 | 1.390198 |
| C20 | C21 | 1.385686 |
| C21 | H47 | 1.082794 |
| C21 | C23 | 1.390775 |
| C22 | H48 | 1.082230 |
| C22 | C25 | 1.383057 |
| C23 | C26 | 1.386558 |
| C25 | H49 | 1.081409 |
| C25 | C26 | 1.386041 |
| C26 | H50 | 1.081994 |
| C27 | H51 | 1.095522 |
| C28 | C30 | 1.388516 |
| C28 | C29 | 1.389557 |
| C29 | C31 | 1.386815 |
| C29 | H52 | 1.081876 |
| C30 | H53 | 1.082003 |
| C30 | C32 | 1.385147 |
| C31 | C33 | 1.386287 |
| C31 | H54 | 1.081880 |
| C32 | C33 | 1.387274 |
| C32 | H55 | 1.081954 |
| C33 | H56 | 1.081348 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09039600 | Eh |
| Nuclear Repulsion | 3458.00965886 | Eh |
| Electronic Energy | -5018.10005487 | Eh |
| One Electron Energy | -9006.44507012 | Eh |
| Two Electron Energy | 3988.34501526 | Eh |
| Potential Energy | -3113.80660430 | Eh |
| Kinetic Energy | 1553.71620829 | Eh |
| Virial Ratio | 2.00410254 | |
| Dispersion correction | -0.036148908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.63841 | -18.92853 | -0.29012 |
| y | -7.63721 | 6.27821 | -1.35900 |
| z | -27.40560 | 26.15786 | -1.24774 |
| μ [Debye] | 4.74705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.090396 | Eh |
| Final Single Point Energy | -1560.12654491 | |
| Nuclear Repulsion | 3458.00965886 | Eh |
| Dispersion correction | -0.036148908 | Eh |
Report data
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