GENERAL INFO
| Title: | Flucythrinate_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412523 |
| 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 | 1.348215 |
| F2 | C27 | 1.353239 |
| O3 | C13 | 1.346125 |
| O3 | C16 | 1.416601 |
| O4 | C13 | 1.196757 |
| O5 | C27 | 1.350277 |
| O5 | C19 | 1.369703 |
| O6 | C28 | 1.362252 |
| O6 | C23 | 1.360679 |
| N7 | C24 | 1.148543 |
| C8 | C10 | 1.514597 |
| C8 | H34 | 1.095417 |
| C8 | C9 | 1.534852 |
| C8 | C13 | 1.513005 |
| C9 | C12 | 1.525099 |
| C9 | C11 | 1.525999 |
| C9 | H35 | 1.093899 |
| C10 | C15 | 1.392043 |
| C10 | C14 | 1.386205 |
| C11 | H36 | 1.089360 |
| C11 | H37 | 1.090417 |
| C11 | H38 | 1.092609 |
| C12 | H39 | 1.092664 |
| C12 | H40 | 1.089351 |
| C12 | H41 | 1.090299 |
| C14 | C17 | 1.388329 |
| C14 | H42 | 1.083159 |
| C15 | C18 | 1.381121 |
| C15 | H43 | 1.082852 |
| C16 | C24 | 1.464957 |
| C16 | C20 | 1.512638 |
| C16 | H44 | 1.095442 |
| C17 | H45 | 1.078997 |
| C17 | C19 | 1.387662 |
| C18 | C19 | 1.389061 |
| C18 | H46 | 1.081579 |
| C20 | C21 | 1.388427 |
| C20 | C22 | 1.386294 |
| C21 | C23 | 1.386389 |
| C21 | H47 | 1.082938 |
| C22 | H48 | 1.082522 |
| C22 | C25 | 1.386304 |
| C23 | C26 | 1.390365 |
| C25 | H49 | 1.081610 |
| C25 | C26 | 1.384107 |
| C26 | H50 | 1.082311 |
| C27 | H51 | 1.089338 |
| C28 | C29 | 1.388525 |
| C28 | C30 | 1.389219 |
| C29 | C31 | 1.385389 |
| C29 | H52 | 1.081761 |
| C30 | H53 | 1.082004 |
| C30 | C32 | 1.386495 |
| C31 | H54 | 1.082348 |
| C31 | C33 | 1.388086 |
| C32 | C33 | 1.386614 |
| C32 | H55 | 1.082217 |
| C33 | H56 | 1.081482 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09122709 | Eh |
| Nuclear Repulsion | 3500.60294435 | Eh |
| Electronic Energy | -5060.69417145 | Eh |
| One Electron Energy | -9092.33308551 | Eh |
| Two Electron Energy | 4031.63891406 | Eh |
| Potential Energy | -3113.81534813 | Eh |
| Kinetic Energy | 1553.72412104 | Eh |
| Virial Ratio | 2.00409796 | |
| Dispersion correction | -0.036818687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.59822 | -18.53472 | -0.93650 |
| y | -9.60782 | 9.15638 | -0.45144 |
| z | -17.85695 | 16.37719 | -1.47976 |
| μ [Debye] | 4.59674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09122709 | Eh |
| Final Single Point Energy | -1560.12804578 | |
| Nuclear Repulsion | 3500.60294435 | Eh |
| Dispersion correction | -0.036818687 | Eh |
Report data
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