GENERAL INFO
| Title: | Flucythrinate_CONF496_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412505 |
| 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 | 1.351644 |
| F2 | C27 | 1.339990 |
| O3 | C16 | 1.419664 |
| O3 | C13 | 1.346660 |
| O4 | C13 | 1.196685 |
| O5 | C19 | 1.368521 |
| O5 | C27 | 1.356045 |
| O6 | C23 | 1.358307 |
| O6 | C28 | 1.366609 |
| N7 | C24 | 1.148475 |
| C8 | C13 | 1.512942 |
| C8 | H34 | 1.096670 |
| C8 | C10 | 1.513229 |
| C8 | C9 | 1.544382 |
| C9 | H35 | 1.094471 |
| C9 | C12 | 1.524193 |
| C9 | C11 | 1.525740 |
| C10 | C14 | 1.394236 |
| C10 | C15 | 1.387497 |
| C11 | H37 | 1.090275 |
| C11 | H36 | 1.091798 |
| C11 | H38 | 1.091355 |
| C12 | H41 | 1.088286 |
| C12 | H40 | 1.090884 |
| C12 | H39 | 1.090732 |
| C14 | H42 | 1.083188 |
| C14 | C17 | 1.382244 |
| C15 | C18 | 1.388139 |
| C15 | H43 | 1.083077 |
| C16 | C20 | 1.510236 |
| C16 | H44 | 1.094827 |
| C16 | C24 | 1.464445 |
| C17 | H45 | 1.081776 |
| C17 | C19 | 1.387967 |
| C18 | H46 | 1.081331 |
| C18 | C19 | 1.386931 |
| C20 | C22 | 1.385501 |
| C20 | C21 | 1.389143 |
| C21 | H47 | 1.083089 |
| C21 | C23 | 1.387082 |
| C22 | H48 | 1.082072 |
| C22 | C25 | 1.387216 |
| C23 | C26 | 1.390313 |
| C25 | H49 | 1.081531 |
| C25 | C26 | 1.383598 |
| C26 | H50 | 1.081971 |
| C27 | H51 | 1.095381 |
| C28 | C29 | 1.387853 |
| C28 | C30 | 1.389456 |
| C29 | H52 | 1.081839 |
| C29 | C31 | 1.386295 |
| C30 | H53 | 1.082155 |
| C30 | C32 | 1.386807 |
| C31 | H54 | 1.081894 |
| C31 | C33 | 1.387367 |
| C32 | H55 | 1.081804 |
| C32 | C33 | 1.386377 |
| C33 | H56 | 1.081413 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09155848 | Eh |
| Nuclear Repulsion | 3468.12924487 | Eh |
| Electronic Energy | -5028.22080335 | Eh |
| One Electron Energy | -9026.76064747 | Eh |
| Two Electron Energy | 3998.53984412 | Eh |
| Potential Energy | -3113.80192658 | Eh |
| Kinetic Energy | 1553.71036810 | Eh |
| Virial Ratio | 2.00410707 | |
| Dispersion correction | -0.036045463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.57494 | -23.04750 | 0.52744 |
| y | -6.46112 | 6.13738 | -0.32374 |
| z | -3.71360 | 3.40735 | -0.30625 |
| μ [Debye] | 1.75512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09155848 | Eh |
| Final Single Point Energy | -1560.12760394 | |
| Nuclear Repulsion | 3468.12924487 | Eh |
| Dispersion correction | -0.036045463 | Eh |
Report data
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