GENERAL INFO
| Title: | Flucythrinate_CONF293_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459837 |
| 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 | 1.352212 |
| F2 | C27 | 1.340568 |
| O3 | C13 | 1.345568 |
| O3 | C16 | 1.422292 |
| O4 | C13 | 1.197959 |
| O5 | C19 | 1.366055 |
| O5 | C27 | 1.355787 |
| O6 | C23 | 1.367886 |
| O6 | C28 | 1.371072 |
| N7 | C24 | 1.148412 |
| C8 | H34 | 1.095515 |
| C8 | C13 | 1.510678 |
| C8 | C10 | 1.516863 |
| C8 | C9 | 1.534352 |
| C9 | C11 | 1.525847 |
| C9 | H35 | 1.094001 |
| C9 | C12 | 1.524451 |
| C10 | C14 | 1.385994 |
| C10 | C15 | 1.393873 |
| C11 | H36 | 1.092655 |
| C11 | H38 | 1.090390 |
| C11 | H37 | 1.089202 |
| C12 | H41 | 1.092761 |
| C12 | H39 | 1.089447 |
| C12 | H40 | 1.090243 |
| C14 | H42 | 1.082915 |
| C14 | C17 | 1.388380 |
| C15 | H43 | 1.082676 |
| C15 | C18 | 1.380894 |
| C16 | C24 | 1.463251 |
| C16 | H44 | 1.094371 |
| C16 | C20 | 1.509805 |
| C17 | H45 | 1.081547 |
| C17 | C19 | 1.387132 |
| C18 | H46 | 1.081551 |
| C18 | C19 | 1.388193 |
| C20 | C22 | 1.385570 |
| C20 | C21 | 1.391865 |
| C21 | H47 | 1.083315 |
| C21 | C23 | 1.381979 |
| C22 | H48 | 1.081963 |
| C22 | C25 | 1.388543 |
| C23 | C26 | 1.389573 |
| C25 | C26 | 1.382858 |
| C25 | H49 | 1.081532 |
| C26 | H50 | 1.082478 |
| C27 | H51 | 1.093546 |
| C28 | C29 | 1.388033 |
| C28 | C30 | 1.388847 |
| C29 | C31 | 1.385188 |
| C29 | H52 | 1.081178 |
| C30 | H53 | 1.082072 |
| C30 | C32 | 1.387189 |
| C31 | C33 | 1.387171 |
| C31 | H54 | 1.081945 |
| C32 | C33 | 1.385932 |
| C32 | H55 | 1.081900 |
| C33 | H56 | 1.081323 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09275535 | Eh |
| Nuclear Repulsion | 3452.01897174 | Eh |
| Electronic Energy | -5012.11172709 | Eh |
| One Electron Energy | -8994.62534206 | Eh |
| Two Electron Energy | 3982.51361497 | Eh |
| Potential Energy | -3113.81814551 | Eh |
| Kinetic Energy | 1553.72539016 | Eh |
| Virial Ratio | 2.00409813 | |
| Dispersion correction | -0.035649040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.27238 | -24.97534 | 0.29703 |
| y | -4.16974 | 3.92922 | -0.24051 |
| z | -3.19800 | 2.44881 | -0.74919 |
| μ [Debye] | 2.13778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09275535 | Eh |
| Final Single Point Energy | -1560.12840439 | |
| Nuclear Repulsion | 3452.01897174 | Eh |
| Dispersion correction | -0.035649040 | Eh |
Report data
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