GENERAL INFO
| Title: | Flucythrinate_CONF563_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459864 |
| 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 | 1.352838 |
| F2 | C27 | 1.335541 |
| O3 | C16 | 1.426990 |
| O3 | C13 | 1.343192 |
| O4 | C13 | 1.197992 |
| O5 | C19 | 1.368568 |
| O5 | C27 | 1.357944 |
| O6 | C28 | 1.363081 |
| O6 | C23 | 1.362872 |
| N7 | C24 | 1.148278 |
| C8 | C10 | 1.517779 |
| C8 | C13 | 1.512925 |
| C8 | H34 | 1.095264 |
| C8 | C9 | 1.533520 |
| C9 | C12 | 1.524850 |
| C9 | H35 | 1.094091 |
| C9 | C11 | 1.525686 |
| C10 | C14 | 1.390036 |
| C10 | C15 | 1.389336 |
| C11 | H38 | 1.090526 |
| C11 | H36 | 1.092672 |
| C11 | H37 | 1.089197 |
| C12 | H41 | 1.089842 |
| C12 | H40 | 1.092833 |
| C12 | H39 | 1.090474 |
| C14 | C17 | 1.384119 |
| C14 | H42 | 1.083025 |
| C15 | H43 | 1.082658 |
| C15 | C18 | 1.385655 |
| C16 | C24 | 1.463547 |
| C16 | C20 | 1.509601 |
| C16 | H44 | 1.094508 |
| C17 | H45 | 1.082097 |
| C17 | C19 | 1.387346 |
| C18 | C19 | 1.388265 |
| C18 | H46 | 1.081371 |
| C20 | C22 | 1.391275 |
| C20 | C21 | 1.385074 |
| C21 | H47 | 1.083268 |
| C21 | C23 | 1.390480 |
| C22 | H48 | 1.082290 |
| C22 | C25 | 1.382336 |
| C23 | C26 | 1.385038 |
| C25 | H49 | 1.081447 |
| C25 | C26 | 1.387373 |
| C26 | H50 | 1.082030 |
| C27 | H51 | 1.095692 |
| C28 | C29 | 1.390153 |
| C28 | C30 | 1.389200 |
| C29 | H52 | 1.082043 |
| C29 | C31 | 1.383903 |
| C30 | C32 | 1.388179 |
| C30 | H53 | 1.081558 |
| C31 | H54 | 1.081989 |
| C31 | C33 | 1.388296 |
| C32 | C33 | 1.384995 |
| C32 | H55 | 1.082076 |
| C33 | H56 | 1.081357 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09028726 | Eh |
| Nuclear Repulsion | 3460.60361914 | Eh |
| Electronic Energy | -5020.69390640 | Eh |
| One Electron Energy | -9011.54200003 | Eh |
| Two Electron Energy | 3990.84809363 | Eh |
| Potential Energy | -3113.80120696 | Eh |
| Kinetic Energy | 1553.71091971 | Eh |
| Virial Ratio | 2.00410589 | |
| Dispersion correction | -0.036209554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.88982 | -18.17636 | -0.28654 |
| y | -8.54938 | 7.10314 | -1.44623 |
| z | -27.08862 | 25.94812 | -1.14049 |
| μ [Debye] | 4.73786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09028726 | Eh |
| Final Single Point Energy | -1560.12649681 | |
| Nuclear Repulsion | 3460.60361914 | Eh |
| Dispersion correction | -0.036209554 | Eh |
Report data
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