GENERAL INFO
| Title: | Flucythrinate_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412496 |
| 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 | 1.350634 |
| F2 | C27 | 1.350708 |
| O3 | C13 | 1.345542 |
| O3 | C16 | 1.417570 |
| O4 | C13 | 1.196878 |
| O5 | C19 | 1.377690 |
| O5 | C27 | 1.350885 |
| O6 | C23 | 1.360189 |
| O6 | C28 | 1.361681 |
| N7 | C24 | 1.148520 |
| C8 | C10 | 1.515706 |
| C8 | H34 | 1.095398 |
| C8 | C9 | 1.534969 |
| C8 | C13 | 1.512995 |
| C9 | C11 | 1.525965 |
| C9 | H35 | 1.093899 |
| C9 | C12 | 1.525123 |
| C10 | C15 | 1.391598 |
| C10 | C14 | 1.388837 |
| C11 | H36 | 1.089232 |
| C11 | H37 | 1.090429 |
| C11 | H38 | 1.092631 |
| C12 | H40 | 1.089415 |
| C12 | H39 | 1.092702 |
| C12 | H41 | 1.090372 |
| C14 | C17 | 1.386228 |
| C14 | H42 | 1.082915 |
| C15 | C18 | 1.384004 |
| C15 | H43 | 1.082869 |
| C16 | C24 | 1.465168 |
| C16 | C20 | 1.512136 |
| C16 | H44 | 1.095406 |
| C17 | C19 | 1.383927 |
| C17 | H45 | 1.081475 |
| C18 | C19 | 1.386298 |
| C18 | H46 | 1.080369 |
| C20 | C21 | 1.388657 |
| C20 | C22 | 1.385942 |
| C21 | C23 | 1.386068 |
| C21 | H47 | 1.083047 |
| C22 | H48 | 1.082432 |
| C22 | C25 | 1.386760 |
| C23 | C26 | 1.390721 |
| C25 | H49 | 1.081613 |
| C25 | C26 | 1.384424 |
| C26 | H50 | 1.082322 |
| C27 | H51 | 1.089426 |
| C28 | C29 | 1.388611 |
| C28 | C30 | 1.388814 |
| C29 | C31 | 1.387321 |
| C29 | H52 | 1.081825 |
| C30 | H53 | 1.081988 |
| C30 | C32 | 1.383955 |
| C31 | C33 | 1.386108 |
| C31 | H54 | 1.082228 |
| C32 | H55 | 1.082206 |
| C32 | C33 | 1.388213 |
| C33 | H56 | 1.081574 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09081959 | Eh |
| Nuclear Repulsion | 3491.32808344 | Eh |
| Electronic Energy | -5051.41890303 | Eh |
| One Electron Energy | -9073.86529957 | Eh |
| Two Electron Energy | 4022.44639654 | Eh |
| Potential Energy | -3113.82692502 | Eh |
| Kinetic Energy | 1553.73610543 | Eh |
| Virial Ratio | 2.00408996 | |
| Dispersion correction | -0.036632026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.55838 | -17.38543 | -0.82705 |
| y | -7.41954 | 6.99715 | -0.42238 |
| z | -9.92725 | 8.90542 | -1.02183 |
| μ [Debye] | 3.50967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09081959 | Eh |
| Final Single Point Energy | -1560.12745162 | |
| Nuclear Repulsion | 3491.32808344 | Eh |
| Dispersion correction | -0.036632026 | Eh |
Report data
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