GENERAL INFO
| Title: | Flucythrinate_CONF207_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419352 |
| 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 | 1.351513 |
| F2 | C27 | 1.352942 |
| O3 | C16 | 1.426484 |
| O3 | C13 | 1.341906 |
| O4 | C13 | 1.198360 |
| O5 | C27 | 1.349666 |
| O5 | C19 | 1.383407 |
| O6 | C28 | 1.364430 |
| O6 | C23 | 1.361191 |
| N7 | C24 | 1.148332 |
| C8 | H34 | 1.095097 |
| C8 | C13 | 1.511523 |
| C8 | C10 | 1.517054 |
| C8 | C9 | 1.534971 |
| C9 | H35 | 1.093908 |
| C9 | C12 | 1.524767 |
| C9 | C11 | 1.525768 |
| C10 | C15 | 1.388650 |
| C10 | C14 | 1.391955 |
| C11 | H38 | 1.089419 |
| C11 | H37 | 1.092568 |
| C11 | H36 | 1.090300 |
| C12 | H40 | 1.089390 |
| C12 | H41 | 1.090356 |
| C12 | H39 | 1.092764 |
| C14 | C17 | 1.384286 |
| C14 | H42 | 1.082642 |
| C15 | H43 | 1.082843 |
| C15 | C18 | 1.386261 |
| C16 | C24 | 1.463275 |
| C16 | C20 | 1.508516 |
| C16 | H44 | 1.094614 |
| C17 | C19 | 1.385070 |
| C17 | H45 | 1.081196 |
| C18 | H46 | 1.081576 |
| C18 | C19 | 1.383703 |
| C20 | C22 | 1.390237 |
| C20 | C21 | 1.384697 |
| C21 | H47 | 1.082761 |
| C21 | C23 | 1.390034 |
| C22 | H48 | 1.082329 |
| C22 | C25 | 1.382906 |
| C23 | C26 | 1.385974 |
| C25 | H49 | 1.079894 |
| C25 | C26 | 1.386841 |
| C26 | H50 | 1.081684 |
| C27 | H51 | 1.089287 |
| C28 | C29 | 1.388777 |
| C28 | C30 | 1.389814 |
| C29 | H52 | 1.082167 |
| C29 | C31 | 1.385003 |
| C30 | C32 | 1.386929 |
| C30 | H53 | 1.081889 |
| C31 | C33 | 1.387575 |
| C31 | H54 | 1.082011 |
| C32 | C33 | 1.386186 |
| C32 | H55 | 1.082025 |
| C33 | H56 | 1.081437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09163166 | Eh |
| Nuclear Repulsion | 3462.46669372 | Eh |
| Electronic Energy | -5022.55832537 | Eh |
| One Electron Energy | -9016.01520991 | Eh |
| Two Electron Energy | 3993.45688454 | Eh |
| Potential Energy | -3113.82454882 | Eh |
| Kinetic Energy | 1553.73291717 | Eh |
| Virial Ratio | 2.00409254 | |
| Dispersion correction | -0.035747391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.42711 | -14.12446 | -0.69734 |
| y | -7.40984 | 5.94632 | -1.46352 |
| z | -29.57307 | 28.75523 | -0.81784 |
| μ [Debye] | 4.61535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09163166 | Eh |
| Final Single Point Energy | -1560.12737905 | |
| Nuclear Repulsion | 3462.46669372 | Eh |
| Dispersion correction | -0.035747391 | Eh |
Report data
This HTML file
