GENERAL INFO
| Title: | Flucythrinate_CONF213_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459967 |
| 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 | 1.353960 |
| F2 | C27 | 1.345703 |
| O3 | C16 | 1.420384 |
| O3 | C13 | 1.342138 |
| O4 | C13 | 1.202616 |
| O5 | C27 | 1.360604 |
| O5 | C19 | 1.380514 |
| O6 | C28 | 1.371147 |
| O6 | C23 | 1.368751 |
| N7 | C24 | 1.150260 |
| C8 | C13 | 1.509062 |
| C8 | H34 | 1.093605 |
| C8 | C10 | 1.517558 |
| C8 | C9 | 1.535479 |
| C9 | C11 | 1.525446 |
| C9 | H35 | 1.093972 |
| C9 | C12 | 1.523418 |
| C10 | C15 | 1.390775 |
| C10 | C14 | 1.392706 |
| C11 | H38 | 1.090850 |
| C11 | H36 | 1.090604 |
| C11 | H37 | 1.092355 |
| C12 | H39 | 1.090197 |
| C12 | H41 | 1.092561 |
| C12 | H40 | 1.090604 |
| C14 | C17 | 1.387494 |
| C14 | H42 | 1.082729 |
| C15 | C18 | 1.386263 |
| C15 | H43 | 1.082732 |
| C16 | C20 | 1.512717 |
| C16 | C24 | 1.462970 |
| C16 | H44 | 1.094733 |
| C17 | H45 | 1.082376 |
| C17 | C19 | 1.387348 |
| C18 | H46 | 1.082157 |
| C18 | C19 | 1.384575 |
| C20 | C21 | 1.388868 |
| C20 | C22 | 1.386425 |
| C21 | H47 | 1.083247 |
| C21 | C23 | 1.385111 |
| C22 | C25 | 1.388185 |
| C22 | H48 | 1.082527 |
| C23 | C26 | 1.390009 |
| C25 | H49 | 1.081647 |
| C25 | C26 | 1.385765 |
| C26 | H50 | 1.082407 |
| C27 | H51 | 1.092090 |
| C28 | C29 | 1.388301 |
| C28 | C30 | 1.389400 |
| C29 | H52 | 1.082632 |
| C29 | C31 | 1.386813 |
| C30 | C32 | 1.387776 |
| C30 | H53 | 1.082056 |
| C31 | H54 | 1.082019 |
| C31 | C33 | 1.388019 |
| C32 | C33 | 1.387803 |
| C32 | H55 | 1.082021 |
| C33 | H56 | 1.081662 |
Solvation input
| CPCM Dielectric | -0.04647958Eh |
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 | -1560.10667974 | Eh |
| Nuclear Repulsion | 3471.93214155 | Eh |
| Electronic Energy | -5032.03882129 | Eh |
| One Electron Energy | -9035.91655454 | Eh |
| Two Electron Energy | 4003.87773325 | Eh |
| Potential Energy | -3113.73355231 | Eh |
| Kinetic Energy | 1553.62687256 | Eh |
| Virial Ratio | 2.00417076 | |
| Dispersion correction | -0.036141505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.87592 | -21.46568 | 0.41024 |
| y | -9.66611 | 8.23035 | -1.43576 |
| z | -8.75228 | 7.19481 | -1.55747 |
| μ [Debye] | 5.48429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.10667974 | Eh |
| Final Single Point Energy | -1560.14282125 | |
| CPCM Dielectric | -0.04647958 | Eh |
| Nuclear Repulsion | 3471.93214155 | Eh |
| Dispersion correction | -0.036141505 | Eh |
Report data
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