GENERAL INFO
| Title: | Flucythrinate_CONF497_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412504 |
| 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 | 1.351778 |
| F2 | C27 | 1.339781 |
| O3 | C16 | 1.419075 |
| O3 | C13 | 1.346588 |
| O4 | C13 | 1.196585 |
| O5 | C19 | 1.368641 |
| O5 | C27 | 1.356291 |
| O6 | C23 | 1.359017 |
| O6 | C28 | 1.366737 |
| N7 | C24 | 1.148517 |
| C8 | C13 | 1.513081 |
| C8 | H34 | 1.096594 |
| C8 | C10 | 1.513254 |
| C8 | C9 | 1.544215 |
| C9 | H35 | 1.094528 |
| C9 | C12 | 1.524130 |
| C9 | C11 | 1.525955 |
| C10 | C14 | 1.394306 |
| C10 | C15 | 1.387472 |
| C11 | H38 | 1.091819 |
| C11 | H37 | 1.091395 |
| C11 | H36 | 1.090278 |
| C12 | H40 | 1.088263 |
| C12 | H39 | 1.090829 |
| C12 | H41 | 1.090701 |
| C14 | H42 | 1.083206 |
| C14 | C17 | 1.382391 |
| C15 | C18 | 1.388042 |
| C15 | H43 | 1.083049 |
| C16 | C20 | 1.510529 |
| C16 | H44 | 1.095006 |
| C16 | C24 | 1.464796 |
| C17 | H45 | 1.081758 |
| C17 | C19 | 1.388080 |
| C18 | H46 | 1.081203 |
| C18 | C19 | 1.386903 |
| C20 | C22 | 1.385702 |
| C20 | C21 | 1.388751 |
| C21 | H47 | 1.083211 |
| C21 | C23 | 1.387415 |
| C22 | H48 | 1.082132 |
| C22 | C25 | 1.386873 |
| C23 | C26 | 1.389679 |
| C25 | H49 | 1.081537 |
| C25 | C26 | 1.383905 |
| C26 | H50 | 1.081976 |
| C27 | H51 | 1.095346 |
| C28 | C30 | 1.387840 |
| C28 | C29 | 1.389775 |
| C29 | H52 | 1.082219 |
| C29 | C31 | 1.386555 |
| C30 | H53 | 1.082035 |
| C30 | C32 | 1.386507 |
| C31 | H54 | 1.081970 |
| C31 | C33 | 1.386410 |
| C32 | H55 | 1.081852 |
| C32 | C33 | 1.387418 |
| C33 | H56 | 1.081456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.09162963 | Eh |
| Nuclear Repulsion | 3464.11293924 | Eh |
| Electronic Energy | -5024.20456888 | Eh |
| One Electron Energy | -9018.72859912 | Eh |
| Two Electron Energy | 3994.52403024 | Eh |
| Potential Energy | -3113.79886569 | Eh |
| Kinetic Energy | 1553.70723606 | Eh |
| Virial Ratio | 2.00410914 | |
| Dispersion correction | -0.035893521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.76425 | -23.20400 | 0.56025 |
| y | -5.97726 | 5.70745 | -0.26981 |
| z | -3.42359 | 3.11482 | -0.30877 |
| μ [Debye] | 1.76471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.09162963 | Eh |
| Final Single Point Energy | -1560.12752316 | |
| Nuclear Repulsion | 3464.11293924 | Eh |
| Dispersion correction | -0.035893521 | Eh |
Report data
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