GENERAL INFO
| Title: | Flucythrinate_CONF188_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419356 |
| 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 | 1.334794 |
| F2 | C27 | 1.354278 |
| O3 | C16 | 1.426518 |
| O3 | C13 | 1.343087 |
| O4 | C13 | 1.199211 |
| O5 | C19 | 1.364160 |
| O5 | C27 | 1.360162 |
| O6 | C23 | 1.362996 |
| O6 | C28 | 1.363782 |
| N7 | C24 | 1.148292 |
| C8 | C10 | 1.516023 |
| C8 | C9 | 1.538259 |
| C8 | H34 | 1.094605 |
| C8 | C13 | 1.511046 |
| C9 | C11 | 1.525800 |
| C9 | H35 | 1.093905 |
| C9 | C12 | 1.524628 |
| C10 | C15 | 1.390524 |
| C10 | C14 | 1.389519 |
| C11 | H36 | 1.089754 |
| C11 | H37 | 1.090348 |
| C11 | H38 | 1.092487 |
| C12 | H40 | 1.090327 |
| C12 | H41 | 1.092719 |
| C12 | H39 | 1.089393 |
| C14 | C17 | 1.387008 |
| C14 | H42 | 1.082811 |
| C15 | C18 | 1.383320 |
| C15 | H43 | 1.082979 |
| C16 | C20 | 1.510393 |
| C16 | H44 | 1.094572 |
| C16 | C24 | 1.462849 |
| C17 | C19 | 1.388959 |
| C17 | H45 | 1.080500 |
| C18 | C19 | 1.388320 |
| C18 | H46 | 1.082095 |
| C20 | C22 | 1.385449 |
| C20 | C21 | 1.392274 |
| C21 | H47 | 1.083187 |
| C21 | C23 | 1.382122 |
| C22 | C25 | 1.389178 |
| C22 | H48 | 1.081996 |
| C23 | C26 | 1.391141 |
| C25 | H49 | 1.081535 |
| C25 | C26 | 1.382287 |
| C26 | H50 | 1.082392 |
| C27 | H51 | 1.095041 |
| C28 | C30 | 1.388443 |
| C28 | C29 | 1.390662 |
| C29 | C31 | 1.387198 |
| C29 | H52 | 1.082445 |
| C30 | H53 | 1.082177 |
| C30 | C32 | 1.386702 |
| C31 | C33 | 1.387047 |
| C31 | H54 | 1.081750 |
| C32 | H55 | 1.081911 |
| C32 | C33 | 1.387253 |
| C33 | H56 | 1.080905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09470190 | Eh |
| Nuclear Repulsion | 3441.38318067 | Eh |
| Electronic Energy | -5001.47788256 | Eh |
| One Electron Energy | -8973.11291904 | Eh |
| Two Electron Energy | 3971.63503647 | Eh |
| Potential Energy | -3113.80551997 | Eh |
| Kinetic Energy | 1553.71081808 | Eh |
| Virial Ratio | 2.00410880 | |
| Dispersion correction | -0.035299374 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.78559 | -20.67407 | -0.88848 |
| y | -7.78338 | 7.81942 | 0.03605 |
| z | 6.31886 | -6.02352 | 0.29534 |
| μ [Debye] | 2.38159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0947019 | Eh |
| Final Single Point Energy | -1560.13000127 | |
| Nuclear Repulsion | 3441.38318067 | Eh |
| Dispersion correction | -0.035299374 | Eh |
Report data
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