GENERAL INFO
| Title: | Flucythrinate_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419350 |
| 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 | 1.357176 |
| F2 | C27 | 1.343767 |
| O3 | C16 | 1.419263 |
| O3 | C13 | 1.344782 |
| O4 | C13 | 1.197010 |
| O5 | C19 | 1.380871 |
| O5 | C27 | 1.351776 |
| O6 | C28 | 1.367876 |
| O6 | C23 | 1.356141 |
| N7 | C24 | 1.148561 |
| C8 | H34 | 1.095219 |
| C8 | C9 | 1.535693 |
| C8 | C10 | 1.515005 |
| C8 | C13 | 1.511352 |
| C9 | H35 | 1.093959 |
| C9 | C12 | 1.525254 |
| C9 | C11 | 1.526047 |
| C10 | C15 | 1.391726 |
| C10 | C14 | 1.387495 |
| C11 | H37 | 1.089242 |
| C11 | H36 | 1.092526 |
| C11 | H38 | 1.090349 |
| C12 | H39 | 1.092616 |
| C12 | H40 | 1.089249 |
| C12 | H41 | 1.090236 |
| C14 | C17 | 1.386827 |
| C14 | H42 | 1.082817 |
| C15 | H43 | 1.082707 |
| C15 | C18 | 1.383046 |
| C16 | C20 | 1.510257 |
| C16 | H44 | 1.095017 |
| C16 | C24 | 1.465271 |
| C17 | H45 | 1.079570 |
| C17 | C19 | 1.385581 |
| C18 | H46 | 1.081784 |
| C18 | C19 | 1.385751 |
| C20 | C21 | 1.390103 |
| C20 | C22 | 1.384589 |
| C21 | H47 | 1.083039 |
| C21 | C23 | 1.387411 |
| C22 | H48 | 1.082093 |
| C22 | C25 | 1.387495 |
| C23 | C26 | 1.391805 |
| C25 | H49 | 1.081623 |
| C25 | C26 | 1.382117 |
| C26 | H50 | 1.081953 |
| C27 | H51 | 1.089943 |
| C28 | C29 | 1.385675 |
| C28 | C30 | 1.389309 |
| C29 | C31 | 1.386301 |
| C29 | H52 | 1.080738 |
| C30 | H53 | 1.082617 |
| C30 | C32 | 1.386364 |
| C31 | C33 | 1.386703 |
| C31 | H54 | 1.081894 |
| C32 | H55 | 1.081872 |
| C32 | C33 | 1.387725 |
| C33 | H56 | 1.081554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09266663 | Eh |
| Nuclear Repulsion | 3471.30235612 | Eh |
| Electronic Energy | -5031.39502275 | Eh |
| One Electron Energy | -9033.88881358 | Eh |
| Two Electron Energy | 4002.49379083 | Eh |
| Potential Energy | -3113.81996163 | Eh |
| Kinetic Energy | 1553.72729500 | Eh |
| Virial Ratio | 2.00409684 | |
| Dispersion correction | -0.035201596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.96502 | -22.28171 | -0.31670 |
| y | -7.15783 | 6.32074 | -0.83709 |
| z | 2.14734 | -3.04591 | -0.89858 |
| μ [Debye] | 3.22364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09266663 | Eh |
| Final Single Point Energy | -1560.12786823 | |
| Nuclear Repulsion | 3471.30235612 | Eh |
| Dispersion correction | -0.035201596 | Eh |
Report data
This HTML file
