GENERAL INFO
| Title: | Flucythrinate_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459878 |
| 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 | 1.354732 |
| F2 | C27 | 1.352830 |
| O3 | C16 | 1.419537 |
| O3 | C13 | 1.342129 |
| O4 | C13 | 1.201221 |
| O5 | C19 | 1.374936 |
| O5 | C27 | 1.351007 |
| O6 | C28 | 1.366190 |
| O6 | C23 | 1.362071 |
| N7 | C24 | 1.148137 |
| C8 | C10 | 1.516808 |
| C8 | H34 | 1.094329 |
| C8 | C9 | 1.536137 |
| C8 | C13 | 1.509500 |
| C9 | C11 | 1.525401 |
| C9 | H35 | 1.094308 |
| C9 | C12 | 1.523944 |
| C10 | C15 | 1.393147 |
| C10 | C14 | 1.387427 |
| C11 | H37 | 1.091029 |
| C11 | H38 | 1.091071 |
| C11 | H36 | 1.092685 |
| C12 | H41 | 1.090423 |
| C12 | H40 | 1.092969 |
| C12 | H39 | 1.091014 |
| C14 | C17 | 1.390107 |
| C14 | H42 | 1.083304 |
| C15 | C18 | 1.382498 |
| C15 | H43 | 1.082968 |
| C16 | C20 | 1.512629 |
| C16 | C24 | 1.464323 |
| C16 | H44 | 1.095070 |
| C17 | H45 | 1.079885 |
| C17 | C19 | 1.387598 |
| C18 | C19 | 1.389612 |
| C18 | H46 | 1.082430 |
| C20 | C21 | 1.388497 |
| C20 | C22 | 1.386860 |
| C21 | H47 | 1.083344 |
| C21 | C23 | 1.386369 |
| C22 | C25 | 1.387682 |
| C22 | H48 | 1.082678 |
| C23 | C26 | 1.390447 |
| C25 | H49 | 1.082025 |
| C25 | C26 | 1.385972 |
| C26 | H50 | 1.082441 |
| C27 | H51 | 1.088567 |
| C28 | C29 | 1.388525 |
| C28 | C30 | 1.389554 |
| C29 | H52 | 1.082846 |
| C29 | C31 | 1.386245 |
| C30 | H53 | 1.082160 |
| C30 | C32 | 1.387684 |
| C31 | C33 | 1.388629 |
| C31 | H54 | 1.082455 |
| C32 | C33 | 1.388006 |
| C32 | H55 | 1.082467 |
| C33 | H56 | 1.082045 |
Solvation input
| CPCM Dielectric | -0.03573400Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.11826718 | Eh |
| Nuclear Repulsion | 3491.57992788 | Eh |
| Electronic Energy | -5051.69819506 | Eh |
| One Electron Energy | -9075.20132620 | Eh |
| Two Electron Energy | 4023.50313114 | Eh |
| Potential Energy | -3113.77116640 | Eh |
| Kinetic Energy | 1553.65289922 | Eh |
| Virial Ratio | 2.00416140 | |
| Dispersion correction | -0.036654899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.60237 | -18.58814 | -0.98578 |
| y | -8.60099 | 8.00360 | -0.59739 |
| z | -14.99951 | 13.20375 | -1.79576 |
| μ [Debye] | 5.42385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.11826718 | Eh |
| Final Single Point Energy | -1560.15492208 | |
| CPCM Dielectric | -0.035734 | Eh |
| Nuclear Repulsion | 3491.57992788 | Eh |
| Dispersion correction | -0.036654899 | Eh |
Report data
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