GENERAL INFO
| Title: | Flucythrinate_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412508 |
| 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 | 1.351085 |
| F2 | C27 | 1.347083 |
| O3 | C13 | 1.345919 |
| O3 | C16 | 1.422241 |
| O4 | C13 | 1.197456 |
| O5 | C19 | 1.375196 |
| O5 | C27 | 1.350775 |
| O6 | C23 | 1.357992 |
| O6 | C28 | 1.365046 |
| N7 | C24 | 1.148386 |
| C8 | H34 | 1.095520 |
| C8 | C10 | 1.517023 |
| C8 | C9 | 1.533957 |
| C8 | C13 | 1.510694 |
| C9 | H35 | 1.093814 |
| C9 | C11 | 1.525921 |
| C9 | C12 | 1.524787 |
| C10 | C15 | 1.389568 |
| C10 | C14 | 1.388439 |
| C11 | H37 | 1.089142 |
| C11 | H36 | 1.092442 |
| C11 | H38 | 1.090270 |
| C12 | H39 | 1.092704 |
| C12 | H41 | 1.090227 |
| C12 | H40 | 1.089492 |
| C14 | H42 | 1.082888 |
| C14 | C17 | 1.383367 |
| C15 | H43 | 1.082645 |
| C15 | C18 | 1.385759 |
| C16 | C20 | 1.509803 |
| C16 | C24 | 1.463780 |
| C16 | H44 | 1.094442 |
| C17 | C19 | 1.387324 |
| C17 | H45 | 1.081695 |
| C18 | C19 | 1.387730 |
| C18 | H46 | 1.078622 |
| C20 | C22 | 1.384750 |
| C20 | C21 | 1.390772 |
| C21 | H47 | 1.083027 |
| C21 | C23 | 1.385737 |
| C22 | C25 | 1.388035 |
| C22 | H48 | 1.081911 |
| C23 | C26 | 1.391537 |
| C25 | H49 | 1.081628 |
| C25 | C26 | 1.381902 |
| C26 | H50 | 1.081114 |
| C27 | H51 | 1.089685 |
| C28 | C29 | 1.389709 |
| C28 | C30 | 1.387821 |
| C29 | H52 | 1.082313 |
| C29 | C31 | 1.386513 |
| C30 | C32 | 1.386024 |
| C30 | H53 | 1.081745 |
| C31 | H54 | 1.081779 |
| C31 | C33 | 1.387138 |
| C32 | C33 | 1.386795 |
| C32 | H55 | 1.082085 |
| C33 | H56 | 1.081441 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09082241 | Eh |
| Nuclear Repulsion | 3542.51954579 | Eh |
| Electronic Energy | -5102.61036820 | Eh |
| One Electron Energy | -9176.40388154 | Eh |
| Two Electron Energy | 4073.79351335 | Eh |
| Potential Energy | -3113.82136563 | Eh |
| Kinetic Energy | 1553.73054322 | Eh |
| Virial Ratio | 2.00409355 | |
| Dispersion correction | -0.037772611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.34576 | -19.98123 | -0.63547 |
| y | -12.29118 | 11.33720 | -0.95398 |
| z | 13.76514 | -14.08305 | -0.31792 |
| μ [Debye] | 3.02354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09082241 | Eh |
| Final Single Point Energy | -1560.12859502 | |
| Nuclear Repulsion | 3542.51954579 | Eh |
| Dispersion correction | -0.037772611 | Eh |
Report data
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