GENERAL INFO
| Title: | Flucythrinate_CONF124_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412544 |
| 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 | 1.335190 |
| F2 | C27 | 1.352596 |
| O3 | C16 | 1.417475 |
| O3 | C13 | 1.345507 |
| O4 | C13 | 1.196751 |
| O5 | C19 | 1.363806 |
| O5 | C27 | 1.354919 |
| O6 | C28 | 1.364448 |
| O6 | C23 | 1.359156 |
| N7 | C24 | 1.148359 |
| C8 | C10 | 1.515278 |
| C8 | H34 | 1.095127 |
| C8 | C9 | 1.535391 |
| C8 | C13 | 1.513044 |
| C9 | C11 | 1.526173 |
| C9 | H35 | 1.093851 |
| C9 | C12 | 1.524688 |
| C10 | C15 | 1.394061 |
| C10 | C14 | 1.385630 |
| C11 | H38 | 1.089536 |
| C11 | H36 | 1.090377 |
| C11 | H37 | 1.092573 |
| C12 | H40 | 1.089477 |
| C12 | H39 | 1.092718 |
| C12 | H41 | 1.090323 |
| C14 | C17 | 1.389406 |
| C14 | H42 | 1.083112 |
| C15 | C18 | 1.380722 |
| C15 | H43 | 1.082766 |
| C16 | C20 | 1.512181 |
| C16 | C24 | 1.465075 |
| C16 | H44 | 1.095391 |
| C17 | H45 | 1.080937 |
| C17 | C19 | 1.387283 |
| C18 | C19 | 1.389901 |
| C18 | H46 | 1.081463 |
| C20 | C21 | 1.387872 |
| C20 | C22 | 1.385993 |
| C21 | H47 | 1.082492 |
| C21 | C23 | 1.385735 |
| C22 | C25 | 1.386738 |
| C22 | H48 | 1.082597 |
| C23 | C26 | 1.390485 |
| C25 | H49 | 1.081624 |
| C25 | C26 | 1.384351 |
| C26 | H50 | 1.082269 |
| C27 | H51 | 1.096580 |
| C28 | C29 | 1.388173 |
| C28 | C30 | 1.388853 |
| C29 | C31 | 1.383902 |
| C29 | H52 | 1.081772 |
| C30 | H53 | 1.081875 |
| C30 | C32 | 1.387368 |
| C31 | C33 | 1.387344 |
| C31 | H54 | 1.081816 |
| C32 | C33 | 1.385248 |
| C32 | H55 | 1.082381 |
| C33 | H56 | 1.081301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09087169 | Eh |
| Nuclear Repulsion | 3496.07266576 | Eh |
| Electronic Energy | -5056.16353745 | Eh |
| One Electron Energy | -9083.22084308 | Eh |
| Two Electron Energy | 4027.05730562 | Eh |
| Potential Energy | -3113.82293809 | Eh |
| Kinetic Energy | 1553.73206640 | Eh |
| Virial Ratio | 2.00409260 | |
| Dispersion correction | -0.036829826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.27935 | -21.55211 | -0.27276 |
| y | -11.62866 | 10.51222 | -1.11644 |
| z | -14.43290 | 13.28235 | -1.15055 |
| μ [Debye] | 4.13355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09087169 | Eh |
| Final Single Point Energy | -1560.12770152 | |
| Nuclear Repulsion | 3496.07266576 | Eh |
| Dispersion correction | -0.036829826 | Eh |
Report data
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