GENERAL INFO
| Title: | Flucythrinate_CONF203_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419353 |
| 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 | 1.338244 |
| F2 | C27 | 1.354443 |
| O3 | C16 | 1.426547 |
| O3 | C13 | 1.345005 |
| O4 | C13 | 1.197868 |
| O5 | C19 | 1.368585 |
| O5 | C27 | 1.359185 |
| O6 | C23 | 1.360631 |
| O6 | C28 | 1.369337 |
| N7 | C24 | 1.148360 |
| C8 | H34 | 1.094901 |
| C8 | C13 | 1.511471 |
| C8 | C10 | 1.519309 |
| C8 | C9 | 1.531816 |
| C9 | C12 | 1.524683 |
| C9 | C11 | 1.526159 |
| C9 | H35 | 1.093754 |
| C10 | C14 | 1.389998 |
| C10 | C15 | 1.390770 |
| C11 | H37 | 1.092595 |
| C11 | H36 | 1.090357 |
| C11 | H38 | 1.089471 |
| C12 | H41 | 1.092645 |
| C12 | H39 | 1.089853 |
| C12 | H40 | 1.090398 |
| C14 | C17 | 1.386791 |
| C14 | H42 | 1.082416 |
| C15 | C18 | 1.383326 |
| C15 | H43 | 1.082762 |
| C16 | C24 | 1.462420 |
| C16 | C20 | 1.509557 |
| C16 | H44 | 1.094150 |
| C17 | H45 | 1.081464 |
| C17 | C19 | 1.387927 |
| C18 | H46 | 1.081684 |
| C18 | C19 | 1.386532 |
| C20 | C22 | 1.387917 |
| C20 | C21 | 1.389946 |
| C21 | C23 | 1.387896 |
| C21 | H47 | 1.082574 |
| C22 | H48 | 1.082327 |
| C22 | C25 | 1.385590 |
| C23 | C26 | 1.388865 |
| C25 | H49 | 1.081576 |
| C25 | C26 | 1.383556 |
| C26 | H50 | 1.082528 |
| C27 | H51 | 1.092152 |
| C28 | C29 | 1.388514 |
| C28 | C30 | 1.385760 |
| C29 | C31 | 1.385726 |
| C29 | H52 | 1.082655 |
| C30 | C32 | 1.386858 |
| C30 | H53 | 1.082432 |
| C31 | C33 | 1.388168 |
| C31 | H54 | 1.081891 |
| C32 | H55 | 1.081959 |
| C32 | C33 | 1.386359 |
| C33 | H56 | 1.081385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09190162 | Eh |
| Nuclear Repulsion | 3505.85009434 | Eh |
| Electronic Energy | -5065.94199596 | Eh |
| One Electron Energy | -9101.97311501 | Eh |
| Two Electron Energy | 4036.03111905 | Eh |
| Potential Energy | -3113.80602124 | Eh |
| Kinetic Energy | 1553.71411962 | Eh |
| Virial Ratio | 2.00410486 | |
| Dispersion correction | -0.036945061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44798 | -21.73946 | -0.29149 |
| y | -8.45340 | 8.12519 | -0.32821 |
| z | -20.15752 | 19.38505 | -0.77247 |
| μ [Debye] | 2.25833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09190162 | Eh |
| Final Single Point Energy | -1560.12884668 | |
| Nuclear Repulsion | 3505.85009434 | Eh |
| Dispersion correction | -0.036945061 | Eh |
Report data
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