GENERAL INFO
| Title: | Flucythrinate_CONF145_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459820 |
| 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 | 1.335295 |
| F2 | C27 | 1.352068 |
| O3 | C16 | 1.414833 |
| O3 | C13 | 1.347240 |
| O4 | C13 | 1.196431 |
| O5 | C19 | 1.361940 |
| O5 | C27 | 1.360270 |
| O6 | C28 | 1.360786 |
| O6 | C23 | 1.363825 |
| N7 | C24 | 1.148379 |
| C8 | C13 | 1.511485 |
| C8 | C10 | 1.515280 |
| C8 | H34 | 1.095278 |
| C8 | C9 | 1.536438 |
| C9 | C11 | 1.525919 |
| C9 | C12 | 1.524499 |
| C9 | H35 | 1.093855 |
| C10 | C14 | 1.390545 |
| C10 | C15 | 1.388952 |
| C11 | H37 | 1.089373 |
| C11 | H38 | 1.090326 |
| C11 | H36 | 1.092601 |
| C12 | H40 | 1.089310 |
| C12 | H41 | 1.090337 |
| C12 | H39 | 1.092571 |
| C14 | H42 | 1.083000 |
| C14 | C17 | 1.382531 |
| C15 | H43 | 1.082964 |
| C15 | C18 | 1.387052 |
| C16 | C20 | 1.513354 |
| C16 | C24 | 1.464666 |
| C16 | H44 | 1.095853 |
| C17 | C19 | 1.388799 |
| C17 | H45 | 1.081823 |
| C18 | H46 | 1.080675 |
| C18 | C19 | 1.389764 |
| C20 | C21 | 1.387471 |
| C20 | C22 | 1.386685 |
| C21 | H47 | 1.082726 |
| C21 | C23 | 1.385376 |
| C22 | C25 | 1.385717 |
| C22 | H48 | 1.082815 |
| C23 | C26 | 1.389073 |
| C25 | H49 | 1.081539 |
| C25 | C26 | 1.384520 |
| C26 | H50 | 1.082360 |
| C27 | H51 | 1.093138 |
| C28 | C30 | 1.389393 |
| C28 | C29 | 1.391411 |
| C29 | C31 | 1.387477 |
| C29 | H52 | 1.082340 |
| C30 | C32 | 1.386331 |
| C30 | H53 | 1.081962 |
| C31 | C33 | 1.387930 |
| C31 | H54 | 1.082198 |
| C32 | H55 | 1.081609 |
| C32 | C33 | 1.388094 |
| C33 | H56 | 1.081255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09454819 | Eh |
| Nuclear Repulsion | 3471.81597529 | Eh |
| Electronic Energy | -5031.91052348 | Eh |
| One Electron Energy | -9034.03757422 | Eh |
| Two Electron Energy | 4002.12705075 | Eh |
| Potential Energy | -3113.81126776 | Eh |
| Kinetic Energy | 1553.71671957 | Eh |
| Virial Ratio | 2.00410489 | |
| Dispersion correction | -0.036087331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.86467 | -21.20938 | -0.34471 |
| y | -7.75732 | 7.74914 | -0.00817 |
| z | -13.07611 | 11.70224 | -1.37386 |
| μ [Debye] | 3.60038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09454819 | Eh |
| Final Single Point Energy | -1560.13063552 | |
| Nuclear Repulsion | 3471.81597529 | Eh |
| Dispersion correction | -0.036087331 | Eh |
Report data
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