GENERAL INFO
| Title: | Flucythrinate_CONF260_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412528 |
| 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 | 1.335583 |
| F2 | C27 | 1.352376 |
| O3 | C13 | 1.348452 |
| O3 | C16 | 1.419785 |
| O4 | C13 | 1.197076 |
| O5 | C19 | 1.367075 |
| O5 | C27 | 1.359052 |
| O6 | C23 | 1.359808 |
| O6 | C28 | 1.370389 |
| N7 | C24 | 1.148419 |
| C8 | H34 | 1.094784 |
| C8 | C9 | 1.543438 |
| C8 | C10 | 1.516369 |
| C8 | C13 | 1.509227 |
| C9 | H35 | 1.095369 |
| C9 | C12 | 1.524232 |
| C9 | C11 | 1.526508 |
| C10 | C14 | 1.389948 |
| C10 | C15 | 1.391576 |
| C11 | H37 | 1.091651 |
| C11 | H38 | 1.090280 |
| C11 | H36 | 1.091544 |
| C12 | H40 | 1.087726 |
| C12 | H41 | 1.090806 |
| C12 | H39 | 1.090792 |
| C14 | H42 | 1.081904 |
| C14 | C17 | 1.386289 |
| C15 | H43 | 1.083035 |
| C15 | C18 | 1.382814 |
| C16 | C20 | 1.510597 |
| C16 | C24 | 1.463954 |
| C16 | H44 | 1.094608 |
| C17 | C19 | 1.387351 |
| C17 | H45 | 1.080592 |
| C18 | C19 | 1.387947 |
| C18 | H46 | 1.081839 |
| C20 | C22 | 1.385610 |
| C20 | C21 | 1.389640 |
| C21 | H47 | 1.083231 |
| C21 | C23 | 1.385902 |
| C22 | H48 | 1.082047 |
| C22 | C25 | 1.387530 |
| C23 | C26 | 1.390382 |
| C25 | H49 | 1.081529 |
| C25 | C26 | 1.383476 |
| C26 | H50 | 1.082344 |
| C27 | H51 | 1.094318 |
| C28 | C29 | 1.389252 |
| C28 | C30 | 1.386744 |
| C29 | H52 | 1.082384 |
| C29 | C31 | 1.386315 |
| C30 | C32 | 1.386368 |
| C30 | H53 | 1.081713 |
| C31 | H54 | 1.081793 |
| C31 | C33 | 1.387048 |
| C32 | C33 | 1.386560 |
| C32 | H55 | 1.081880 |
| C33 | H56 | 1.081452 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09108690 | Eh |
| Nuclear Repulsion | 3509.92596154 | Eh |
| Electronic Energy | -5070.01704844 | Eh |
| One Electron Energy | -9110.34344569 | Eh |
| Two Electron Energy | 4040.32639725 | Eh |
| Potential Energy | -3113.80703588 | Eh |
| Kinetic Energy | 1553.71594898 | Eh |
| Virial Ratio | 2.00410316 | |
| Dispersion correction | -0.037147322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.59560 | -21.30824 | 0.28736 |
| y | -10.23315 | 9.88667 | -0.34648 |
| z | 9.48341 | -9.69134 | -0.20793 |
| μ [Debye] | 1.26033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.0910869 | Eh |
| Final Single Point Energy | -1560.12823422 | |
| Nuclear Repulsion | 3509.92596154 | Eh |
| Dispersion correction | -0.037147322 | Eh |
Report data
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