GENERAL INFO
| Title: | Flucythrinate_CONF187_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412540 |
| 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 | 1.351054 |
| F2 | C27 | 1.335745 |
| O3 | C13 | 1.344886 |
| O3 | C16 | 1.423794 |
| O4 | C13 | 1.197514 |
| O5 | C19 | 1.366690 |
| O5 | C27 | 1.355333 |
| O6 | C23 | 1.356000 |
| O6 | C28 | 1.366334 |
| N7 | C24 | 1.148367 |
| C8 | H34 | 1.095680 |
| C8 | C9 | 1.533242 |
| C8 | C10 | 1.516849 |
| C8 | C13 | 1.511657 |
| C9 | C12 | 1.525135 |
| C9 | H35 | 1.094065 |
| C9 | C11 | 1.526054 |
| C10 | C14 | 1.388969 |
| C10 | C15 | 1.390122 |
| C11 | H36 | 1.089170 |
| C11 | H38 | 1.092703 |
| C11 | H37 | 1.090467 |
| C12 | H41 | 1.092732 |
| C12 | H40 | 1.090414 |
| C12 | H39 | 1.089457 |
| C14 | H42 | 1.082821 |
| C14 | C17 | 1.387270 |
| C15 | H43 | 1.082888 |
| C15 | C18 | 1.382246 |
| C16 | C20 | 1.510034 |
| C16 | C24 | 1.463737 |
| C16 | H44 | 1.094487 |
| C17 | C19 | 1.387974 |
| C17 | H45 | 1.080959 |
| C18 | C19 | 1.387750 |
| C18 | H46 | 1.081863 |
| C20 | C22 | 1.385766 |
| C20 | C21 | 1.390446 |
| C21 | C23 | 1.386645 |
| C21 | H47 | 1.083274 |
| C22 | C25 | 1.387724 |
| C22 | H48 | 1.081812 |
| C23 | C26 | 1.391298 |
| C25 | H49 | 1.081722 |
| C25 | C26 | 1.382662 |
| C26 | H50 | 1.081999 |
| C27 | H51 | 1.096034 |
| C28 | C29 | 1.389716 |
| C28 | C30 | 1.387959 |
| C29 | H52 | 1.082299 |
| C29 | C31 | 1.386713 |
| C30 | C32 | 1.385757 |
| C30 | H53 | 1.081463 |
| C31 | H54 | 1.081879 |
| C31 | C33 | 1.386776 |
| C32 | C33 | 1.387033 |
| C32 | H55 | 1.082104 |
| C33 | H56 | 1.081584 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09147314 | Eh |
| Nuclear Repulsion | 3527.97646821 | Eh |
| Electronic Energy | -5088.06794135 | Eh |
| One Electron Energy | -9147.03443804 | Eh |
| Two Electron Energy | 4058.96649669 | Eh |
| Potential Energy | -3113.81622048 | Eh |
| Kinetic Energy | 1553.72474733 | Eh |
| Virial Ratio | 2.00409772 | |
| Dispersion correction | -0.037561638 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.53013 | -24.18815 | 0.34198 |
| y | -12.59549 | 11.35396 | -1.24154 |
| z | 9.73455 | -10.38596 | -0.65141 |
| μ [Debye] | 3.66821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09147314 | Eh |
| Final Single Point Energy | -1560.12903478 | |
| Nuclear Repulsion | 3527.97646821 | Eh |
| Dispersion correction | -0.037561638 | Eh |
Report data
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