GENERAL INFO
| Title: | Flucythrinate_CONF253_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459833 |
| 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 | 1.352511 |
| F2 | C27 | 1.334593 |
| O3 | C13 | 1.347673 |
| O3 | C16 | 1.419011 |
| O4 | C13 | 1.196908 |
| O5 | C19 | 1.361360 |
| O5 | C27 | 1.360078 |
| O6 | C23 | 1.365507 |
| O6 | C28 | 1.361124 |
| N7 | C24 | 1.148609 |
| C8 | H34 | 1.095540 |
| C8 | C13 | 1.512779 |
| C8 | C9 | 1.536121 |
| C8 | C10 | 1.515338 |
| C9 | H35 | 1.093961 |
| C9 | C11 | 1.525935 |
| C9 | C12 | 1.524995 |
| C10 | C15 | 1.394147 |
| C10 | C14 | 1.385488 |
| C11 | H36 | 1.092543 |
| C11 | H38 | 1.090213 |
| C11 | H37 | 1.089182 |
| C12 | H40 | 1.089338 |
| C12 | H39 | 1.092664 |
| C12 | H41 | 1.090194 |
| C14 | H42 | 1.082823 |
| C14 | C17 | 1.388852 |
| C15 | H43 | 1.083292 |
| C15 | C18 | 1.381035 |
| C16 | C20 | 1.513617 |
| C16 | H44 | 1.095711 |
| C16 | C24 | 1.464822 |
| C17 | H45 | 1.080740 |
| C17 | C19 | 1.387998 |
| C18 | C19 | 1.390644 |
| C18 | H46 | 1.081831 |
| C20 | C22 | 1.385788 |
| C20 | C21 | 1.392491 |
| C21 | H47 | 1.083126 |
| C21 | C23 | 1.382009 |
| C22 | H48 | 1.082022 |
| C22 | C25 | 1.389413 |
| C23 | C26 | 1.390126 |
| C25 | C26 | 1.382186 |
| C25 | H49 | 1.081519 |
| C26 | H50 | 1.082415 |
| C27 | H51 | 1.093863 |
| C28 | C29 | 1.389435 |
| C28 | C30 | 1.390723 |
| C29 | H52 | 1.081863 |
| C29 | C31 | 1.385535 |
| C30 | H53 | 1.082331 |
| C30 | C32 | 1.387922 |
| C31 | H54 | 1.081601 |
| C31 | C33 | 1.388241 |
| C32 | H55 | 1.082140 |
| C32 | C33 | 1.387571 |
| C33 | H56 | 1.081292 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09432504 | Eh |
| Nuclear Repulsion | 3448.24934402 | Eh |
| Electronic Energy | -5008.34366907 | Eh |
| One Electron Energy | -8986.76039757 | Eh |
| Two Electron Energy | 3978.41672850 | Eh |
| Potential Energy | -3113.79999686 | Eh |
| Kinetic Energy | 1553.70567182 | Eh |
| Virial Ratio | 2.00411188 | |
| Dispersion correction | -0.035591266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.35697 | -20.47380 | -1.11683 |
| y | -7.69516 | 7.80813 | 0.11297 |
| z | 7.92373 | -7.49452 | 0.42921 |
| μ [Debye] | 3.05470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09432504 | Eh |
| Final Single Point Energy | -1560.12991631 | |
| Nuclear Repulsion | 3448.24934402 | Eh |
| Dispersion correction | -0.035591266 | Eh |
Report data
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