GENERAL INFO
| Title: | Flucythrinate_CONF580_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412497 |
| 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 | 1.352754 |
| F2 | C27 | 1.335292 |
| O3 | C16 | 1.426888 |
| O3 | C13 | 1.343310 |
| O4 | C13 | 1.197961 |
| O5 | C19 | 1.368588 |
| O5 | C27 | 1.357895 |
| O6 | C28 | 1.363084 |
| O6 | C23 | 1.363148 |
| N7 | C24 | 1.148333 |
| C8 | C10 | 1.517818 |
| C8 | C13 | 1.512993 |
| C8 | H34 | 1.095262 |
| C8 | C9 | 1.533542 |
| C9 | C12 | 1.524841 |
| C9 | H35 | 1.094115 |
| C9 | C11 | 1.525610 |
| C10 | C14 | 1.390226 |
| C10 | C15 | 1.389522 |
| C11 | H36 | 1.090388 |
| C11 | H37 | 1.092557 |
| C11 | H38 | 1.089154 |
| C12 | H40 | 1.089600 |
| C12 | H39 | 1.092624 |
| C12 | H41 | 1.090211 |
| C14 | C17 | 1.384142 |
| C14 | H42 | 1.083040 |
| C15 | H43 | 1.082895 |
| C15 | C18 | 1.385781 |
| C16 | C24 | 1.463563 |
| C16 | C20 | 1.509740 |
| C16 | H44 | 1.094466 |
| C17 | H45 | 1.082144 |
| C17 | C19 | 1.387383 |
| C18 | C19 | 1.388245 |
| C18 | H46 | 1.081397 |
| C20 | C22 | 1.391315 |
| C20 | C21 | 1.384963 |
| C21 | H47 | 1.083145 |
| C21 | C23 | 1.390378 |
| C22 | H48 | 1.082357 |
| C22 | C25 | 1.382385 |
| C23 | C26 | 1.384720 |
| C25 | H49 | 1.081354 |
| C25 | C26 | 1.387333 |
| C26 | H50 | 1.081870 |
| C27 | H51 | 1.095452 |
| C28 | C29 | 1.390215 |
| C28 | C30 | 1.389119 |
| C29 | H52 | 1.081980 |
| C29 | C31 | 1.383812 |
| C30 | C32 | 1.388169 |
| C30 | H53 | 1.081473 |
| C31 | H54 | 1.081978 |
| C31 | C33 | 1.388334 |
| C32 | C33 | 1.384902 |
| C32 | H55 | 1.082116 |
| C33 | H56 | 1.081365 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09026264 | Eh |
| Nuclear Repulsion | 3461.75864441 | Eh |
| Electronic Energy | -5021.84890705 | Eh |
| One Electron Energy | -9013.84580921 | Eh |
| Two Electron Energy | 3991.99690215 | Eh |
| Potential Energy | -3113.80362528 | Eh |
| Kinetic Energy | 1553.71336263 | Eh |
| Virial Ratio | 2.00410430 | |
| Dispersion correction | -0.036246453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.86872 | -18.15734 | -0.28861 |
| y | -8.72945 | 7.27507 | -1.45437 |
| z | -27.02085 | 25.88968 | -1.13117 |
| μ [Debye] | 4.74033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09026264 | Eh |
| Final Single Point Energy | -1560.1265091 | |
| Nuclear Repulsion | 3461.75864441 | Eh |
| Dispersion correction | -0.036246453 | Eh |
Report data
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