GENERAL INFO
| Title: | Flucythrinate_CONF321_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459846 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H23F2NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.351825 |
| F2 | C27 | 1.339573 |
| O3 | C13 | 1.347670 |
| O3 | C16 | 1.416196 |
| O4 | C13 | 1.197302 |
| O5 | C19 | 1.368892 |
| O5 | C27 | 1.355102 |
| O6 | C23 | 1.362450 |
| O6 | C28 | 1.362739 |
| N7 | C24 | 1.148200 |
| C8 | C13 | 1.511372 |
| C8 | H34 | 1.095160 |
| C8 | C10 | 1.515027 |
| C8 | C9 | 1.538030 |
| C9 | C12 | 1.524747 |
| C9 | C11 | 1.525998 |
| C9 | H35 | 1.093964 |
| C10 | C15 | 1.394018 |
| C10 | C14 | 1.386818 |
| C11 | H37 | 1.089193 |
| C11 | H38 | 1.090308 |
| C11 | H36 | 1.092659 |
| C12 | H40 | 1.089264 |
| C12 | H39 | 1.092794 |
| C12 | H41 | 1.090265 |
| C14 | C17 | 1.388175 |
| C14 | H42 | 1.082788 |
| C15 | C18 | 1.382359 |
| C15 | H43 | 1.083089 |
| C16 | C20 | 1.515381 |
| C16 | H44 | 1.096046 |
| C16 | C24 | 1.465469 |
| C17 | H45 | 1.081606 |
| C17 | C19 | 1.386718 |
| C18 | H46 | 1.081578 |
| C18 | C19 | 1.388225 |
| C20 | C21 | 1.389221 |
| C20 | C22 | 1.389081 |
| C21 | C23 | 1.388543 |
| C21 | H47 | 1.083142 |
| C22 | H48 | 1.082202 |
| C22 | C25 | 1.385742 |
| C23 | C26 | 1.386632 |
| C25 | H49 | 1.081472 |
| C25 | C26 | 1.383965 |
| C26 | H50 | 1.081732 |
| C27 | H51 | 1.095568 |
| C28 | C30 | 1.389645 |
| C28 | C29 | 1.389462 |
| C29 | H52 | 1.081466 |
| C29 | C31 | 1.388053 |
| C30 | C32 | 1.383762 |
| C30 | H53 | 1.082113 |
| C31 | H54 | 1.082141 |
| C31 | C33 | 1.386163 |
| C32 | C33 | 1.388176 |
| C32 | H55 | 1.081324 |
| C33 | H56 | 1.081502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09323213 | Eh |
| Nuclear Repulsion | 3450.29832106 | Eh |
| Electronic Energy | -5010.39155319 | Eh |
| One Electron Energy | -8990.77409542 | Eh |
| Two Electron Energy | 3980.38254223 | Eh |
| Potential Energy | -3113.79353534 | Eh |
| Kinetic Energy | 1553.70030321 | Eh |
| Virial Ratio | 2.00411465 | |
| Dispersion correction | -0.035659711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.58245 | -22.99441 | -0.41197 |
| y | -8.62695 | 8.55693 | -0.07002 |
| z | -13.53689 | 13.17470 | -0.36219 |
| μ [Debye] | 1.40560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09323213 | Eh |
| Final Single Point Energy | -1560.12889184 | |
| Nuclear Repulsion | 3450.29832106 | Eh |
| Dispersion correction | -0.035659711 | Eh |
Report data
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