GENERAL INFO
| Title: | Flucythrinate_CONF81_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459872 |
| 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 | 1.351010 |
| F2 | C27 | 1.347937 |
| O3 | C16 | 1.422244 |
| O3 | C13 | 1.345134 |
| O4 | C13 | 1.197424 |
| O5 | C27 | 1.354821 |
| O5 | C19 | 1.383120 |
| O6 | C28 | 1.367015 |
| O6 | C23 | 1.357174 |
| N7 | C24 | 1.148475 |
| C8 | H34 | 1.095417 |
| C8 | C9 | 1.534438 |
| C8 | C10 | 1.516301 |
| C8 | C13 | 1.510301 |
| C9 | C12 | 1.525214 |
| C9 | H35 | 1.093985 |
| C9 | C11 | 1.525723 |
| C10 | C15 | 1.391930 |
| C10 | C14 | 1.388086 |
| C11 | H38 | 1.092559 |
| C11 | H36 | 1.089206 |
| C11 | H37 | 1.090454 |
| C12 | H40 | 1.092683 |
| C12 | H41 | 1.089375 |
| C12 | H39 | 1.090362 |
| C14 | C17 | 1.386264 |
| C14 | H42 | 1.082738 |
| C15 | H43 | 1.082636 |
| C15 | C18 | 1.383303 |
| C16 | C20 | 1.510151 |
| C16 | H44 | 1.094572 |
| C16 | C24 | 1.463948 |
| C17 | H45 | 1.081146 |
| C17 | C19 | 1.383219 |
| C18 | H46 | 1.081312 |
| C18 | C19 | 1.384376 |
| C20 | C21 | 1.390000 |
| C20 | C22 | 1.385222 |
| C21 | H47 | 1.083242 |
| C21 | C23 | 1.386788 |
| C22 | H48 | 1.081776 |
| C22 | C25 | 1.387610 |
| C23 | C26 | 1.390740 |
| C25 | H49 | 1.081635 |
| C25 | C26 | 1.382840 |
| C26 | H50 | 1.082012 |
| C27 | H51 | 1.089484 |
| C28 | C30 | 1.387060 |
| C28 | C29 | 1.389547 |
| C29 | C31 | 1.386184 |
| C29 | H52 | 1.082381 |
| C30 | C32 | 1.386275 |
| C30 | H53 | 1.081719 |
| C31 | H54 | 1.081832 |
| C31 | C33 | 1.387009 |
| C32 | C33 | 1.386803 |
| C32 | H55 | 1.082083 |
| C33 | H56 | 1.081479 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09183149 | Eh |
| Nuclear Repulsion | 3497.19638507 | Eh |
| Electronic Energy | -5057.28821656 | Eh |
| One Electron Energy | -9085.79139774 | Eh |
| Two Electron Energy | 4028.50318118 | Eh |
| Potential Energy | -3113.83830566 | Eh |
| Kinetic Energy | 1553.74647417 | Eh |
| Virial Ratio | 2.00408391 | |
| Dispersion correction | -0.036405374 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.38940 | -19.73526 | -0.34586 |
| y | -5.24120 | 4.66640 | -0.57480 |
| z | 6.46497 | -7.17539 | -0.71041 |
| μ [Debye] | 2.48357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09183149 | Eh |
| Final Single Point Energy | -1560.12823686 | |
| Nuclear Repulsion | 3497.19638507 | Eh |
| Dispersion correction | -0.036405374 | Eh |
Report data
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