GENERAL INFO
| Title: | Flucythrinate_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419362 |
| 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 | 1.350859 |
| F2 | C27 | 1.349781 |
| O3 | C16 | 1.416915 |
| O3 | C13 | 1.346421 |
| O4 | C13 | 1.196960 |
| O5 | C19 | 1.369710 |
| O5 | C27 | 1.349063 |
| O6 | C28 | 1.362196 |
| O6 | C23 | 1.359414 |
| N7 | C24 | 1.148367 |
| C8 | C10 | 1.515460 |
| C8 | H34 | 1.095271 |
| C8 | C9 | 1.535382 |
| C8 | C13 | 1.512005 |
| C9 | C11 | 1.526176 |
| C9 | H35 | 1.093968 |
| C9 | C12 | 1.524735 |
| C10 | C15 | 1.392260 |
| C10 | C14 | 1.386727 |
| C11 | H37 | 1.089481 |
| C11 | H38 | 1.090389 |
| C11 | H36 | 1.092661 |
| C12 | H41 | 1.089428 |
| C12 | H40 | 1.092803 |
| C12 | H39 | 1.090276 |
| C14 | C17 | 1.388676 |
| C14 | H42 | 1.083239 |
| C15 | C18 | 1.381134 |
| C15 | H43 | 1.082770 |
| C16 | C20 | 1.512877 |
| C16 | C24 | 1.464895 |
| C16 | H44 | 1.095354 |
| C17 | H45 | 1.079033 |
| C17 | C19 | 1.387314 |
| C18 | C19 | 1.389077 |
| C18 | H46 | 1.081716 |
| C20 | C21 | 1.387488 |
| C20 | C22 | 1.386442 |
| C21 | H47 | 1.082551 |
| C21 | C23 | 1.386668 |
| C22 | C25 | 1.386241 |
| C22 | H48 | 1.082603 |
| C23 | C26 | 1.390407 |
| C25 | H49 | 1.081674 |
| C25 | C26 | 1.384915 |
| C26 | H50 | 1.082194 |
| C27 | H51 | 1.089079 |
| C28 | C29 | 1.388240 |
| C28 | C30 | 1.389392 |
| C29 | H52 | 1.081844 |
| C29 | C31 | 1.384793 |
| C30 | H53 | 1.081889 |
| C30 | C32 | 1.386256 |
| C31 | C33 | 1.388058 |
| C31 | H54 | 1.082308 |
| C32 | C33 | 1.386703 |
| C32 | H55 | 1.082215 |
| C33 | H56 | 1.081707 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09075241 | Eh |
| Nuclear Repulsion | 3499.47984036 | Eh |
| Electronic Energy | -5059.57059277 | Eh |
| One Electron Energy | -9090.09830471 | Eh |
| Two Electron Energy | 4030.52771194 | Eh |
| Potential Energy | -3113.81822691 | Eh |
| Kinetic Energy | 1553.72747450 | Eh |
| Virial Ratio | 2.00409549 | |
| Dispersion correction | -0.036997640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.47682 | -18.49195 | -1.01513 |
| y | -9.04988 | 8.52369 | -0.52620 |
| z | -14.90872 | 13.49428 | -1.41444 |
| μ [Debye] | 4.62300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09075241 | Eh |
| Final Single Point Energy | -1560.12775005 | |
| Nuclear Repulsion | 3499.47984036 | Eh |
| Dispersion correction | -0.036997640 | Eh |
Report data
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