GENERAL INFO
| Title: | Flucythrinate_CONF89_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459877 |
| 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 | 1.354594 |
| F2 | C27 | 1.335501 |
| O3 | C16 | 1.419420 |
| O3 | C13 | 1.345129 |
| O4 | C13 | 1.197272 |
| O5 | C19 | 1.365438 |
| O5 | C27 | 1.359523 |
| O6 | C23 | 1.362029 |
| O6 | C28 | 1.363130 |
| N7 | C24 | 1.148349 |
| C8 | C13 | 1.510890 |
| C8 | H34 | 1.094476 |
| C8 | C10 | 1.515902 |
| C8 | C9 | 1.538589 |
| C9 | C11 | 1.525856 |
| C9 | H35 | 1.093952 |
| C9 | C12 | 1.524435 |
| C10 | C14 | 1.394156 |
| C10 | C15 | 1.386575 |
| C11 | H38 | 1.090047 |
| C11 | H36 | 1.090294 |
| C11 | H37 | 1.092411 |
| C12 | H40 | 1.089337 |
| C12 | H39 | 1.092574 |
| C12 | H41 | 1.090307 |
| C14 | C17 | 1.381481 |
| C14 | H42 | 1.082416 |
| C15 | C18 | 1.389601 |
| C15 | H43 | 1.083189 |
| C16 | C20 | 1.510037 |
| C16 | C24 | 1.464239 |
| C16 | H44 | 1.095234 |
| C17 | C19 | 1.390683 |
| C17 | H45 | 1.082189 |
| C18 | H46 | 1.080532 |
| C18 | C19 | 1.386978 |
| C20 | C21 | 1.388692 |
| C20 | C22 | 1.384636 |
| C21 | H47 | 1.082551 |
| C21 | C23 | 1.383319 |
| C22 | C25 | 1.387517 |
| C22 | H48 | 1.082283 |
| C23 | C26 | 1.390969 |
| C25 | H49 | 1.081536 |
| C25 | C26 | 1.383719 |
| C26 | H50 | 1.082300 |
| C27 | H51 | 1.095391 |
| C28 | C30 | 1.388623 |
| C28 | C29 | 1.390566 |
| C29 | C31 | 1.386927 |
| C29 | H52 | 1.082146 |
| C30 | H53 | 1.082186 |
| C30 | C32 | 1.386558 |
| C31 | C33 | 1.386723 |
| C31 | H54 | 1.081829 |
| C32 | H55 | 1.081914 |
| C32 | C33 | 1.387311 |
| C33 | H56 | 1.080855 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09379142 | Eh |
| Nuclear Repulsion | 3458.16960719 | Eh |
| Electronic Energy | -5018.26339861 | Eh |
| One Electron Energy | -9006.84789585 | Eh |
| Two Electron Energy | 3988.58449724 | Eh |
| Potential Energy | -3113.81172209 | Eh |
| Kinetic Energy | 1553.71793067 | Eh |
| Virial Ratio | 2.00410362 | |
| Dispersion correction | -0.035922882 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.89160 | -22.15790 | -0.26631 |
| y | -8.10146 | 7.93144 | -0.17002 |
| z | -9.57491 | 8.51890 | -1.05601 |
| μ [Debye] | 2.80173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09379142 | Eh |
| Final Single Point Energy | -1560.1297143 | |
| Nuclear Repulsion | 3458.16960719 | Eh |
| Dispersion correction | -0.035922882 | Eh |
Report data
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