GENERAL INFO
| Title: | Pyflubumide_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347319 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H31F6N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C21 | 1.336061 |
| F2 | C21 | 1.328496 |
| F3 | C21 | 1.335805 |
| F4 | C22 | 1.328681 |
| F5 | C22 | 1.331610 |
| F6 | C22 | 1.330116 |
| O7 | C30 | 1.416272 |
| O7 | C13 | 1.388142 |
| O8 | C26 | 1.201776 |
| O9 | C28 | 1.209542 |
| N10 | C19 | 1.423277 |
| N10 | C28 | 1.407931 |
| N10 | C26 | 1.417966 |
| N11 | C31 | 1.340082 |
| N11 | C37 | 1.439659 |
| N11 | N12 | 1.335945 |
| N12 | C32 | 1.312750 |
| C13 | C14 | 1.538546 |
| C13 | C21 | 1.572917 |
| C13 | C22 | 1.554562 |
| C14 | C15 | 1.410494 |
| C14 | C20 | 1.396961 |
| C15 | C18 | 1.394332 |
| C15 | C16 | 1.518006 |
| C16 | H39 | 1.096640 |
| C16 | C17 | 1.539631 |
| C16 | H38 | 1.084150 |
| C17 | H40 | 1.094758 |
| C17 | C25 | 1.525276 |
| C17 | C24 | 1.523904 |
| C18 | H41 | 1.081249 |
| C18 | C19 | 1.379896 |
| C19 | C23 | 1.383248 |
| C20 | C23 | 1.378554 |
| C20 | H42 | 1.077953 |
| C23 | H43 | 1.081754 |
| C24 | H44 | 1.091046 |
| C24 | H45 | 1.090864 |
| C24 | H46 | 1.089773 |
| C25 | H48 | 1.092158 |
| C25 | H47 | 1.091784 |
| C25 | H49 | 1.090759 |
| C26 | C27 | 1.521382 |
| C27 | H50 | 1.089696 |
| C27 | C34 | 1.523914 |
| C27 | C33 | 1.531996 |
| C28 | C29 | 1.463655 |
| C29 | C32 | 1.419873 |
| C29 | C31 | 1.387632 |
| C30 | H52 | 1.088026 |
| C30 | H51 | 1.091734 |
| C30 | H53 | 1.092191 |
| C31 | C35 | 1.485470 |
| C32 | C36 | 1.489537 |
| C33 | H54 | 1.091772 |
| C33 | H55 | 1.089839 |
| C33 | H56 | 1.089522 |
| C34 | H58 | 1.088427 |
| C34 | H59 | 1.090354 |
| C34 | H57 | 1.089720 |
| C35 | H60 | 1.091973 |
| C35 | H61 | 1.085477 |
| C35 | H62 | 1.091983 |
| C36 | H65 | 1.088805 |
| C36 | H64 | 1.088461 |
| C36 | H63 | 1.090274 |
| C37 | H67 | 1.090302 |
| C37 | H66 | 1.085144 |
| C37 | H68 | 1.089756 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58149145 | Eh |
| Nuclear Repulsion | 4728.66187580 | Eh |
| Electronic Energy | -6689.24336726 | Eh |
| One Electron Energy | -12102.70983151 | Eh |
| Two Electron Energy | 5413.46646425 | Eh |
| Potential Energy | -3913.40646487 | Eh |
| Kinetic Energy | 1952.82497342 | Eh |
| Virial Ratio | 2.00397195 | |
| Dispersion correction | -0.044866378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.96949 | -57.12854 | 0.84094 |
| y | -26.78106 | 25.43007 | -1.35099 |
| z | 25.19189 | -26.40705 | -1.21516 |
| μ [Debye] | 5.08929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58149145 | Eh |
| Final Single Point Energy | -1960.62635783 | |
| Nuclear Repulsion | 4728.6618758 | Eh |
| Dispersion correction | -0.044866378 | Eh |
Report data
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