GENERAL INFO
| Title: | Flucythrinate_CONF167_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419358 |
| 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 | 1.352993 |
| F2 | C27 | 1.335697 |
| O3 | C13 | 1.344972 |
| O3 | C16 | 1.424960 |
| O4 | C13 | 1.197653 |
| O5 | C19 | 1.367145 |
| O5 | C27 | 1.354094 |
| O6 | C23 | 1.358285 |
| O6 | C28 | 1.367486 |
| N7 | C24 | 1.148396 |
| C8 | C13 | 1.511804 |
| C8 | H34 | 1.095525 |
| C8 | C10 | 1.517012 |
| C8 | C9 | 1.533233 |
| C9 | C12 | 1.525233 |
| C9 | H35 | 1.094109 |
| C9 | C11 | 1.525471 |
| C10 | C14 | 1.390344 |
| C10 | C15 | 1.388554 |
| C11 | H37 | 1.089046 |
| C11 | H38 | 1.090467 |
| C11 | H36 | 1.092607 |
| C12 | H39 | 1.092718 |
| C12 | H41 | 1.090416 |
| C12 | H40 | 1.089621 |
| C14 | H42 | 1.082839 |
| C14 | C17 | 1.382274 |
| C15 | H43 | 1.082636 |
| C15 | C18 | 1.386549 |
| C16 | C20 | 1.509936 |
| C16 | C24 | 1.463111 |
| C16 | H44 | 1.094342 |
| C17 | H45 | 1.081669 |
| C17 | C19 | 1.386832 |
| C18 | H46 | 1.080789 |
| C18 | C19 | 1.387161 |
| C20 | C22 | 1.386378 |
| C20 | C21 | 1.389709 |
| C21 | H47 | 1.083166 |
| C21 | C23 | 1.384952 |
| C22 | H48 | 1.081878 |
| C22 | C25 | 1.388068 |
| C23 | C26 | 1.392184 |
| C25 | C26 | 1.383762 |
| C25 | H49 | 1.081819 |
| C26 | H50 | 1.082106 |
| C27 | H51 | 1.096017 |
| C28 | C30 | 1.389389 |
| C28 | C29 | 1.386851 |
| C29 | H52 | 1.080763 |
| C29 | C31 | 1.386013 |
| C30 | C32 | 1.386489 |
| C30 | H53 | 1.082517 |
| C31 | C33 | 1.386826 |
| C31 | H54 | 1.081907 |
| C32 | C33 | 1.387027 |
| C32 | H55 | 1.082037 |
| C33 | H56 | 1.081477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09142070 | Eh |
| Nuclear Repulsion | 3497.35893541 | Eh |
| Electronic Energy | -5057.45035611 | Eh |
| One Electron Energy | -9085.76301999 | Eh |
| Two Electron Energy | 4028.31266389 | Eh |
| Potential Energy | -3113.82686151 | Eh |
| Kinetic Energy | 1553.73544081 | Eh |
| Virial Ratio | 2.00409077 | |
| Dispersion correction | -0.037143037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.94007 | -22.16289 | -0.22281 |
| y | -10.75539 | 9.48678 | -1.26861 |
| z | -1.36352 | 0.27120 | -1.09233 |
| μ [Debye] | 4.29270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0914207 | Eh |
| Final Single Point Energy | -1560.12856374 | |
| Nuclear Repulsion | 3497.35893541 | Eh |
| Dispersion correction | -0.037143037 | Eh |
Report data
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