GENERAL INFO
| Title: | Flucythrinate_CONF386_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419326 |
| 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 | 1.354686 |
| F2 | C27 | 1.349140 |
| O3 | C13 | 1.343476 |
| O3 | C16 | 1.428899 |
| O4 | C13 | 1.198268 |
| O5 | C19 | 1.384010 |
| O5 | C27 | 1.349722 |
| O6 | C28 | 1.370668 |
| O6 | C23 | 1.356383 |
| N7 | C24 | 1.148587 |
| C8 | C10 | 1.511295 |
| C8 | H34 | 1.093804 |
| C8 | C9 | 1.551437 |
| C8 | C13 | 1.512231 |
| C9 | H35 | 1.094519 |
| C9 | C11 | 1.526116 |
| C9 | C12 | 1.523930 |
| C10 | C15 | 1.392776 |
| C10 | C14 | 1.390209 |
| C11 | H37 | 1.090567 |
| C11 | H38 | 1.090154 |
| C11 | H36 | 1.091583 |
| C12 | H39 | 1.092445 |
| C12 | H40 | 1.089131 |
| C12 | H41 | 1.090298 |
| C14 | H42 | 1.083296 |
| C14 | C17 | 1.387129 |
| C15 | C18 | 1.385418 |
| C15 | H43 | 1.080870 |
| C16 | H44 | 1.094216 |
| C16 | C24 | 1.463925 |
| C16 | C20 | 1.507582 |
| C17 | H45 | 1.081720 |
| C17 | C19 | 1.383537 |
| C18 | C19 | 1.385823 |
| C18 | H46 | 1.081048 |
| C20 | C22 | 1.386093 |
| C20 | C21 | 1.389391 |
| C21 | C23 | 1.387392 |
| C21 | H47 | 1.083585 |
| C22 | H48 | 1.081988 |
| C22 | C25 | 1.388080 |
| C23 | C26 | 1.390295 |
| C25 | H49 | 1.081548 |
| C25 | C26 | 1.382959 |
| C26 | H50 | 1.081927 |
| C27 | H51 | 1.089443 |
| C28 | C29 | 1.389633 |
| C28 | C30 | 1.385033 |
| C29 | C31 | 1.384595 |
| C29 | H52 | 1.082571 |
| C30 | H53 | 1.081969 |
| C30 | C32 | 1.387538 |
| C31 | C33 | 1.387752 |
| C31 | H54 | 1.081067 |
| C32 | H55 | 1.081976 |
| C32 | C33 | 1.385625 |
| C33 | H56 | 1.079933 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09248156 | Eh |
| Nuclear Repulsion | 3396.24525288 | Eh |
| Electronic Energy | -4956.33773443 | Eh |
| One Electron Energy | -8883.60847871 | Eh |
| Two Electron Energy | 3927.27074427 | Eh |
| Potential Energy | -3113.80845800 | Eh |
| Kinetic Energy | 1553.71597644 | Eh |
| Virial Ratio | 2.00410404 | |
| Dispersion correction | -0.034029119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.40201 | -23.26688 | -0.86487 |
| y | -6.58760 | 5.57092 | -1.01668 |
| z | 2.19240 | -1.66336 | 0.52904 |
| μ [Debye] | 3.64952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09248156 | Eh |
| Final Single Point Energy | -1560.12651067 | |
| Nuclear Repulsion | 3396.24525288 | Eh |
| Dispersion correction | -0.034029119 | Eh |
Report data
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