GENERAL INFO
| Title: | Flucythrinate_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459831 |
| 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 | 1.357221 |
| F2 | C27 | 1.344134 |
| O3 | C16 | 1.417784 |
| O3 | C13 | 1.344377 |
| O4 | C13 | 1.196792 |
| O5 | C19 | 1.381076 |
| O5 | C27 | 1.352094 |
| O6 | C28 | 1.368877 |
| O6 | C23 | 1.356972 |
| N7 | C24 | 1.148527 |
| C8 | H34 | 1.095207 |
| C8 | C9 | 1.537353 |
| C8 | C10 | 1.514110 |
| C8 | C13 | 1.512789 |
| C9 | C12 | 1.525320 |
| C9 | H35 | 1.093966 |
| C9 | C11 | 1.526026 |
| C10 | C15 | 1.391562 |
| C10 | C14 | 1.387996 |
| C11 | H38 | 1.089341 |
| C11 | H37 | 1.092535 |
| C11 | H36 | 1.090323 |
| C12 | H40 | 1.092642 |
| C12 | H41 | 1.089168 |
| C12 | H39 | 1.090386 |
| C14 | C17 | 1.386491 |
| C14 | H42 | 1.082815 |
| C15 | H43 | 1.082902 |
| C15 | C18 | 1.383970 |
| C16 | H44 | 1.095433 |
| C16 | C24 | 1.465637 |
| C16 | C20 | 1.511110 |
| C17 | C19 | 1.385075 |
| C17 | H45 | 1.079456 |
| C18 | C19 | 1.385951 |
| C18 | H46 | 1.081954 |
| C20 | C21 | 1.388585 |
| C20 | C22 | 1.385162 |
| C21 | H47 | 1.083044 |
| C21 | C23 | 1.388656 |
| C22 | H48 | 1.082293 |
| C22 | C25 | 1.386698 |
| C23 | C26 | 1.390654 |
| C25 | H49 | 1.081557 |
| C25 | C26 | 1.382849 |
| C26 | H50 | 1.081911 |
| C27 | H51 | 1.089903 |
| C28 | C30 | 1.384809 |
| C28 | C29 | 1.389289 |
| C29 | H52 | 1.082730 |
| C29 | C31 | 1.385763 |
| C30 | C32 | 1.386908 |
| C30 | H53 | 1.081131 |
| C31 | H54 | 1.081896 |
| C31 | C33 | 1.388135 |
| C32 | C33 | 1.386377 |
| C32 | H55 | 1.081842 |
| C33 | H56 | 1.081600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09244795 | Eh |
| Nuclear Repulsion | 3453.79609486 | Eh |
| Electronic Energy | -5013.88854282 | Eh |
| One Electron Energy | -8998.80754482 | Eh |
| Two Electron Energy | 3984.91900201 | Eh |
| Potential Energy | -3113.81216554 | Eh |
| Kinetic Energy | 1553.71971759 | Eh |
| Virial Ratio | 2.00410160 | |
| Dispersion correction | -0.034841241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.74967 | -22.03051 | -0.28083 |
| y | -5.72784 | 4.96357 | -0.76427 |
| z | 0.83781 | -1.71952 | -0.88171 |
| μ [Debye] | 3.05056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09244795 | Eh |
| Final Single Point Energy | -1560.12728919 | |
| Nuclear Repulsion | 3453.79609486 | Eh |
| Dispersion correction | -0.034841241 | Eh |
Report data
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