GENERAL INFO
| Title: | Flucythrinate_CONF208_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459829 |
| 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 | 1.353815 |
| F2 | C27 | 1.335822 |
| O3 | C13 | 1.346081 |
| O3 | C16 | 1.418283 |
| O4 | C13 | 1.196676 |
| O5 | C19 | 1.368227 |
| O5 | C27 | 1.359287 |
| O6 | C23 | 1.360594 |
| O6 | C28 | 1.371121 |
| N7 | C24 | 1.148561 |
| C8 | C13 | 1.512685 |
| C8 | H34 | 1.095650 |
| C8 | C10 | 1.515588 |
| C8 | C9 | 1.535213 |
| C9 | C12 | 1.524919 |
| C9 | H35 | 1.094012 |
| C9 | C11 | 1.525990 |
| C10 | C14 | 1.386001 |
| C10 | C15 | 1.393315 |
| C11 | H36 | 1.090420 |
| C11 | H37 | 1.092642 |
| C11 | H38 | 1.089054 |
| C12 | H41 | 1.092705 |
| C12 | H40 | 1.090285 |
| C12 | H39 | 1.089297 |
| C14 | H42 | 1.082993 |
| C14 | C17 | 1.388895 |
| C15 | H43 | 1.082885 |
| C15 | C18 | 1.381390 |
| C16 | C20 | 1.512105 |
| C16 | C24 | 1.464570 |
| C16 | H44 | 1.095372 |
| C17 | H45 | 1.080834 |
| C17 | C19 | 1.386808 |
| C18 | H46 | 1.081761 |
| C18 | C19 | 1.388588 |
| C20 | C22 | 1.386605 |
| C20 | C21 | 1.387345 |
| C21 | C23 | 1.387684 |
| C21 | H47 | 1.083198 |
| C22 | H48 | 1.082207 |
| C22 | C25 | 1.385099 |
| C23 | C26 | 1.390550 |
| C25 | H49 | 1.081607 |
| C25 | C26 | 1.385410 |
| C26 | H50 | 1.081873 |
| C27 | H51 | 1.094891 |
| C28 | C30 | 1.388596 |
| C28 | C29 | 1.384641 |
| C29 | H52 | 1.081824 |
| C29 | C31 | 1.387915 |
| C30 | C32 | 1.385508 |
| C30 | H53 | 1.082689 |
| C31 | C33 | 1.385992 |
| C31 | H54 | 1.081662 |
| C32 | H55 | 1.081912 |
| C32 | C33 | 1.388389 |
| C33 | H56 | 1.081468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09339017 | Eh |
| Nuclear Repulsion | 3439.89496543 | Eh |
| Electronic Energy | -4999.98835559 | Eh |
| One Electron Energy | -8970.57329237 | Eh |
| Two Electron Energy | 3970.58493677 | Eh |
| Potential Energy | -3113.80395747 | Eh |
| Kinetic Energy | 1553.71056730 | Eh |
| Virial Ratio | 2.00410812 | |
| Dispersion correction | -0.035154094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.81226 | -22.96988 | -0.15762 |
| y | -5.37418 | 5.40724 | 0.03306 |
| z | -11.75180 | 10.70225 | -1.04955 |
| μ [Debye] | 2.69897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09339017 | Eh |
| Final Single Point Energy | -1560.12854426 | |
| Nuclear Repulsion | 3439.89496543 | Eh |
| Dispersion correction | -0.035154094 | Eh |
Report data
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