GENERAL INFO
| Title: | Flucythrinate_CONF324_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459847 |
| 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 | 1.351620 |
| F2 | C27 | 1.337854 |
| O3 | C16 | 1.426540 |
| O3 | C13 | 1.344531 |
| O4 | C13 | 1.198013 |
| O5 | C27 | 1.358328 |
| O5 | C19 | 1.369622 |
| O6 | C28 | 1.371502 |
| O6 | C23 | 1.355811 |
| N7 | C24 | 1.148404 |
| C8 | C13 | 1.513973 |
| C8 | H34 | 1.095236 |
| C8 | C10 | 1.517161 |
| C8 | C9 | 1.532236 |
| C9 | C12 | 1.524613 |
| C9 | H35 | 1.093728 |
| C9 | C11 | 1.525736 |
| C10 | C14 | 1.393050 |
| C10 | C15 | 1.386195 |
| C11 | H36 | 1.090329 |
| C11 | H37 | 1.092615 |
| C11 | H38 | 1.089355 |
| C12 | H41 | 1.089575 |
| C12 | H40 | 1.092583 |
| C12 | H39 | 1.090342 |
| C14 | H42 | 1.082744 |
| C14 | C17 | 1.381985 |
| C15 | H43 | 1.082621 |
| C15 | C18 | 1.386995 |
| C16 | C20 | 1.510756 |
| C16 | C24 | 1.462389 |
| C16 | H44 | 1.094159 |
| C17 | H45 | 1.081507 |
| C17 | C19 | 1.387308 |
| C18 | H46 | 1.081444 |
| C18 | C19 | 1.386565 |
| C20 | C22 | 1.389286 |
| C20 | C21 | 1.387855 |
| C21 | C23 | 1.388716 |
| C21 | H47 | 1.082761 |
| C22 | H48 | 1.082069 |
| C22 | C25 | 1.385158 |
| C23 | C26 | 1.390614 |
| C25 | H49 | 1.082005 |
| C25 | C26 | 1.386856 |
| C26 | H50 | 1.082739 |
| C27 | H51 | 1.094902 |
| C28 | C30 | 1.388330 |
| C28 | C29 | 1.384403 |
| C29 | H52 | 1.081424 |
| C29 | C31 | 1.387576 |
| C30 | C32 | 1.385606 |
| C30 | H53 | 1.082718 |
| C31 | H54 | 1.081694 |
| C31 | C33 | 1.386068 |
| C32 | H55 | 1.081837 |
| C32 | C33 | 1.388135 |
| C33 | H56 | 1.081496 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09152206 | Eh |
| Nuclear Repulsion | 3476.59114346 | Eh |
| Electronic Energy | -5036.68266552 | Eh |
| One Electron Energy | -9043.58736280 | Eh |
| Two Electron Energy | 4006.90469728 | Eh |
| Potential Energy | -3113.81488199 | Eh |
| Kinetic Energy | 1553.72335992 | Eh |
| Virial Ratio | 2.00409865 | |
| Dispersion correction | -0.036714402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.85433 | -19.61788 | -0.76355 |
| y | -11.12265 | 10.70287 | -0.41978 |
| z | -12.30554 | 12.02615 | -0.27940 |
| μ [Debye] | 2.32584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09152206 | Eh |
| Final Single Point Energy | -1560.12823646 | |
| Nuclear Repulsion | 3476.59114346 | Eh |
| Dispersion correction | -0.036714402 | Eh |
Report data
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