GENERAL INFO
| Title: | Flucythrinate_CONF446_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419324 |
| 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 | 1.335504 |
| F2 | C27 | 1.352287 |
| O3 | C13 | 1.346808 |
| O3 | C16 | 1.417402 |
| O4 | C13 | 1.197051 |
| O5 | C19 | 1.363199 |
| O5 | C27 | 1.360388 |
| O6 | C23 | 1.363118 |
| O6 | C28 | 1.359842 |
| N7 | C24 | 1.148515 |
| C8 | C13 | 1.512004 |
| C8 | H34 | 1.096031 |
| C8 | C10 | 1.512807 |
| C8 | C9 | 1.544450 |
| C9 | C11 | 1.525810 |
| C9 | H35 | 1.094843 |
| C9 | C12 | 1.524518 |
| C10 | C15 | 1.391920 |
| C10 | C14 | 1.389371 |
| C11 | H36 | 1.091565 |
| C11 | H37 | 1.091816 |
| C11 | H38 | 1.090317 |
| C12 | H40 | 1.090825 |
| C12 | H39 | 1.090800 |
| C12 | H41 | 1.088041 |
| C14 | H42 | 1.083085 |
| C14 | C17 | 1.387290 |
| C15 | H43 | 1.083086 |
| C15 | C18 | 1.382261 |
| C16 | C24 | 1.465115 |
| C16 | C20 | 1.510590 |
| C16 | H44 | 1.095160 |
| C17 | H45 | 1.080168 |
| C17 | C19 | 1.388409 |
| C18 | C19 | 1.388755 |
| C18 | H46 | 1.081851 |
| C20 | C21 | 1.389767 |
| C20 | C22 | 1.385325 |
| C21 | C23 | 1.384288 |
| C21 | H47 | 1.082988 |
| C22 | C25 | 1.387541 |
| C22 | H48 | 1.082264 |
| C23 | C26 | 1.390637 |
| C25 | H49 | 1.081491 |
| C25 | C26 | 1.383825 |
| C26 | H50 | 1.082458 |
| C27 | H51 | 1.094308 |
| C28 | C30 | 1.390734 |
| C28 | C29 | 1.390781 |
| C29 | C31 | 1.385246 |
| C29 | H52 | 1.082079 |
| C30 | C32 | 1.388309 |
| C30 | H53 | 1.082054 |
| C31 | H54 | 1.081803 |
| C31 | C33 | 1.388265 |
| C32 | C33 | 1.385976 |
| C32 | H55 | 1.081899 |
| C33 | H56 | 1.081024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09204030 | Eh |
| Nuclear Repulsion | 3456.34982275 | Eh |
| Electronic Energy | -5016.44186304 | Eh |
| One Electron Energy | -9003.08353339 | Eh |
| Two Electron Energy | 3986.64167034 | Eh |
| Potential Energy | -3113.80249052 | Eh |
| Kinetic Energy | 1553.71045022 | Eh |
| Virial Ratio | 2.00410732 | |
| Dispersion correction | -0.035543876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.98560 | -18.14859 | -0.16300 |
| y | -8.23287 | 8.26937 | 0.03650 |
| z | -15.04608 | 13.77839 | -1.26770 |
| μ [Debye] | 3.25008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0920403 | Eh |
| Final Single Point Energy | -1560.12758417 | |
| Nuclear Repulsion | 3456.34982275 | Eh |
| Dispersion correction | -0.035543876 | Eh |
Report data
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