GENERAL INFO
| Title: | Flucythrinate_CONF675_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412495 |
| 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 | 1.355945 |
| F2 | C27 | 1.336362 |
| O3 | C13 | 1.343969 |
| O3 | C16 | 1.422167 |
| O4 | C13 | 1.197129 |
| O5 | C19 | 1.373813 |
| O5 | C27 | 1.355539 |
| O6 | C28 | 1.368878 |
| O6 | C23 | 1.357443 |
| N7 | C24 | 1.148365 |
| C8 | C13 | 1.512542 |
| C8 | C10 | 1.514914 |
| C8 | H34 | 1.095838 |
| C8 | C9 | 1.535834 |
| C9 | C12 | 1.525279 |
| C9 | C11 | 1.525771 |
| C9 | H35 | 1.094073 |
| C10 | C15 | 1.389214 |
| C10 | C14 | 1.390758 |
| C11 | H38 | 1.090446 |
| C11 | H36 | 1.092628 |
| C11 | H37 | 1.088864 |
| C12 | H41 | 1.092736 |
| C12 | H39 | 1.089368 |
| C12 | H40 | 1.090319 |
| C14 | H42 | 1.083109 |
| C14 | C17 | 1.385798 |
| C15 | H43 | 1.082808 |
| C15 | C18 | 1.384546 |
| C16 | C20 | 1.510219 |
| C16 | C24 | 1.464163 |
| C16 | H44 | 1.095058 |
| C17 | H45 | 1.081598 |
| C17 | C19 | 1.387094 |
| C18 | H46 | 1.081842 |
| C18 | C19 | 1.384706 |
| C20 | C22 | 1.386178 |
| C20 | C21 | 1.388222 |
| C21 | C23 | 1.386940 |
| C21 | H47 | 1.083453 |
| C22 | C25 | 1.385850 |
| C22 | H48 | 1.081940 |
| C23 | C26 | 1.391926 |
| C25 | C26 | 1.384756 |
| C25 | H49 | 1.081666 |
| C26 | H50 | 1.081988 |
| C27 | H51 | 1.095013 |
| C28 | C29 | 1.389340 |
| C28 | C30 | 1.385609 |
| C29 | C31 | 1.385700 |
| C29 | H52 | 1.082678 |
| C30 | H53 | 1.081459 |
| C30 | C32 | 1.387322 |
| C31 | C33 | 1.387991 |
| C31 | H54 | 1.081993 |
| C32 | C33 | 1.386407 |
| C32 | H55 | 1.081848 |
| C33 | H56 | 1.081540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09157882 | Eh |
| Nuclear Repulsion | 3418.38998734 | Eh |
| Electronic Energy | -4978.48156615 | Eh |
| One Electron Energy | -8927.76400760 | Eh |
| Two Electron Energy | 3949.28244145 | Eh |
| Potential Energy | -3113.82214173 | Eh |
| Kinetic Energy | 1553.73056291 | Eh |
| Virial Ratio | 2.00409403 | |
| Dispersion correction | -0.034359709 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.37111 | -22.22950 | 0.14162 |
| y | -4.91630 | 4.11509 | -0.80122 |
| z | -7.30505 | 6.10606 | -1.19898 |
| μ [Debye] | 3.68304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09157882 | Eh |
| Final Single Point Energy | -1560.12593853 | |
| Nuclear Repulsion | 3418.38998734 | Eh |
| Dispersion correction | -0.034359709 | Eh |
Report data
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