GENERAL INFO
| Title: | Flucythrinate_CONF313_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419337 |
| 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 | 1.352374 |
| F2 | C27 | 1.337304 |
| O3 | C16 | 1.429735 |
| O3 | C13 | 1.341945 |
| O4 | C13 | 1.199327 |
| O5 | C19 | 1.366358 |
| O5 | C27 | 1.361416 |
| O6 | C28 | 1.363270 |
| O6 | C23 | 1.358898 |
| N7 | C24 | 1.148210 |
| C8 | H34 | 1.095440 |
| C8 | C9 | 1.539349 |
| C8 | C10 | 1.518301 |
| C8 | C13 | 1.513094 |
| C9 | H35 | 1.093897 |
| C9 | C12 | 1.524602 |
| C9 | C11 | 1.526459 |
| C10 | C15 | 1.393655 |
| C10 | C14 | 1.389419 |
| C11 | H37 | 1.092658 |
| C11 | H36 | 1.090309 |
| C11 | H38 | 1.089175 |
| C12 | H41 | 1.092946 |
| C12 | H40 | 1.090329 |
| C12 | H39 | 1.089170 |
| C14 | H42 | 1.083324 |
| C14 | C17 | 1.388828 |
| C15 | H43 | 1.082091 |
| C15 | C18 | 1.382982 |
| C16 | C20 | 1.508703 |
| C16 | H44 | 1.093857 |
| C16 | C24 | 1.462218 |
| C17 | H45 | 1.081962 |
| C17 | C19 | 1.388004 |
| C18 | H46 | 1.081640 |
| C18 | C19 | 1.387397 |
| C20 | C21 | 1.389161 |
| C20 | C22 | 1.387371 |
| C21 | H47 | 1.083392 |
| C21 | C23 | 1.386363 |
| C22 | H48 | 1.081391 |
| C22 | C25 | 1.387164 |
| C23 | C26 | 1.389899 |
| C25 | H49 | 1.081631 |
| C25 | C26 | 1.383521 |
| C26 | H50 | 1.081987 |
| C27 | H51 | 1.094441 |
| C28 | C30 | 1.389392 |
| C28 | C29 | 1.389168 |
| C29 | C31 | 1.388172 |
| C29 | H52 | 1.081740 |
| C30 | C32 | 1.384437 |
| C30 | H53 | 1.081955 |
| C31 | C33 | 1.385380 |
| C31 | H54 | 1.082395 |
| C32 | C33 | 1.387997 |
| C32 | H55 | 1.081793 |
| C33 | H56 | 1.081282 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09233844 | Eh |
| Nuclear Repulsion | 3494.29116322 | Eh |
| Electronic Energy | -5054.38350166 | Eh |
| One Electron Energy | -9078.73887225 | Eh |
| Two Electron Energy | 4024.35537059 | Eh |
| Potential Energy | -3113.80132522 | Eh |
| Kinetic Energy | 1553.70898679 | Eh |
| Virial Ratio | 2.00410846 | |
| Dispersion correction | -0.036778744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.19185 | -24.90562 | 0.28623 |
| y | -12.53960 | 11.82009 | -0.71951 |
| z | 8.02211 | -8.21216 | -0.19005 |
| μ [Debye] | 2.02666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09233844 | Eh |
| Final Single Point Energy | -1560.12911718 | |
| Nuclear Repulsion | 3494.29116322 | Eh |
| Dispersion correction | -0.036778744 | Eh |
Report data
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