GENERAL INFO
| Title: | Flucythrinate_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419194 |
| 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 | 1.354309 |
| F2 | C27 | 1.353250 |
| O3 | C16 | 1.419678 |
| O3 | C13 | 1.341783 |
| O4 | C13 | 1.203181 |
| O5 | C19 | 1.378658 |
| O5 | C27 | 1.354850 |
| O6 | C28 | 1.370680 |
| O6 | C23 | 1.370112 |
| N7 | C24 | 1.150121 |
| C8 | C13 | 1.509793 |
| C8 | H34 | 1.093770 |
| C8 | C10 | 1.516038 |
| C8 | C9 | 1.537993 |
| C9 | H35 | 1.093326 |
| C9 | C11 | 1.525228 |
| C9 | C12 | 1.522705 |
| C10 | C15 | 1.389281 |
| C10 | C14 | 1.391595 |
| C11 | H37 | 1.092168 |
| C11 | H36 | 1.090500 |
| C11 | H38 | 1.092191 |
| C12 | H39 | 1.090109 |
| C12 | H41 | 1.092289 |
| C12 | H40 | 1.090603 |
| C14 | C17 | 1.383034 |
| C14 | H42 | 1.083131 |
| C15 | H43 | 1.082233 |
| C15 | C18 | 1.388988 |
| C16 | H44 | 1.093191 |
| C16 | C20 | 1.513292 |
| C16 | C24 | 1.466710 |
| C17 | H45 | 1.081980 |
| C17 | C19 | 1.388037 |
| C18 | H46 | 1.079534 |
| C18 | C19 | 1.389128 |
| C20 | C21 | 1.392177 |
| C20 | C22 | 1.386287 |
| C21 | C23 | 1.383571 |
| C21 | H47 | 1.083332 |
| C22 | C25 | 1.389396 |
| C22 | H48 | 1.082247 |
| C23 | C26 | 1.389930 |
| C25 | H49 | 1.081548 |
| C25 | C26 | 1.384069 |
| C26 | H50 | 1.082580 |
| C27 | H51 | 1.088140 |
| C28 | C30 | 1.389189 |
| C28 | C29 | 1.388557 |
| C29 | H52 | 1.082178 |
| C29 | C31 | 1.388609 |
| C30 | H53 | 1.082447 |
| C30 | C32 | 1.386415 |
| C31 | H54 | 1.082232 |
| C31 | C33 | 1.387541 |
| C32 | C33 | 1.389085 |
| C32 | H55 | 1.082090 |
| C33 | H56 | 1.081620 |
Solvation input
| CPCM Dielectric | -0.04430890Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.10375493 | Eh |
| Nuclear Repulsion | 3521.79579954 | Eh |
| Electronic Energy | -5081.89955447 | Eh |
| One Electron Energy | -9135.77447464 | Eh |
| Two Electron Energy | 4053.87492017 | Eh |
| Potential Energy | -3113.73291752 | Eh |
| Kinetic Energy | 1553.62916259 | Eh |
| Virial Ratio | 2.00416740 | |
| Dispersion correction | -0.037609128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.87391 | -17.74078 | -1.86686 |
| y | -7.86321 | 6.89833 | -0.96487 |
| z | 13.55262 | -14.05517 | -0.50255 |
| μ [Debye] | 5.49211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10375493 | Eh |
| Final Single Point Energy | -1560.14136405 | |
| CPCM Dielectric | -0.0443089 | Eh |
| Nuclear Repulsion | 3521.79579954 | Eh |
| Dispersion correction | -0.037609128 | Eh |
Report data
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