GENERAL INFO
| Title: | Flucythrinate_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419307 |
| 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 | 1.350203 |
| F2 | C27 | 1.348136 |
| O3 | C16 | 1.420427 |
| O3 | C13 | 1.344870 |
| O4 | C13 | 1.197150 |
| O5 | C27 | 1.354991 |
| O5 | C19 | 1.383382 |
| O6 | C23 | 1.357946 |
| O6 | C28 | 1.367091 |
| N7 | C24 | 1.148458 |
| C8 | H34 | 1.095274 |
| C8 | C9 | 1.535203 |
| C8 | C10 | 1.515324 |
| C8 | C13 | 1.510410 |
| C9 | C12 | 1.525272 |
| C9 | H35 | 1.093917 |
| C9 | C11 | 1.525644 |
| C10 | C15 | 1.391853 |
| C10 | C14 | 1.388162 |
| C11 | H38 | 1.092521 |
| C11 | H36 | 1.089300 |
| C11 | H37 | 1.090404 |
| C12 | H40 | 1.092640 |
| C12 | H41 | 1.089320 |
| C12 | H39 | 1.090324 |
| C14 | C17 | 1.386157 |
| C14 | H42 | 1.082710 |
| C15 | H43 | 1.082632 |
| C15 | C18 | 1.383319 |
| C16 | C20 | 1.510127 |
| C16 | H44 | 1.094833 |
| C16 | C24 | 1.464637 |
| C17 | H45 | 1.081146 |
| C17 | C19 | 1.383238 |
| C18 | H46 | 1.081347 |
| C18 | C19 | 1.384392 |
| C20 | C21 | 1.389378 |
| C20 | C22 | 1.385216 |
| C21 | C23 | 1.387195 |
| C21 | H47 | 1.083257 |
| C22 | H48 | 1.082039 |
| C22 | C25 | 1.387026 |
| C23 | C26 | 1.390342 |
| C25 | H49 | 1.081606 |
| C25 | C26 | 1.383389 |
| C26 | H50 | 1.081945 |
| C27 | H51 | 1.089549 |
| C28 | C30 | 1.387148 |
| C28 | C29 | 1.389531 |
| C29 | H52 | 1.082383 |
| C29 | C31 | 1.386106 |
| C30 | C32 | 1.386462 |
| C30 | H53 | 1.081744 |
| C31 | H54 | 1.081868 |
| C31 | C33 | 1.387058 |
| C32 | C33 | 1.386899 |
| C32 | H55 | 1.082144 |
| C33 | H56 | 1.081476 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09251105 | Eh |
| Nuclear Repulsion | 3470.11384305 | Eh |
| Electronic Energy | -5030.20635410 | Eh |
| One Electron Energy | -9031.58907825 | Eh |
| Two Electron Energy | 4001.38272414 | Eh |
| Potential Energy | -3113.83841729 | Eh |
| Kinetic Energy | 1553.74590624 | Eh |
| Virial Ratio | 2.00408471 | |
| Dispersion correction | -0.035164759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.19760 | -19.53171 | -0.33411 |
| y | -4.52594 | 3.94916 | -0.57678 |
| z | 6.34588 | -7.03679 | -0.69090 |
| μ [Debye] | 2.44020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09251105 | Eh |
| Final Single Point Energy | -1560.12767581 | |
| Nuclear Repulsion | 3470.11384305 | Eh |
| Dispersion correction | -0.035164759 | Eh |
Report data
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