GENERAL INFO
| Title: | Pyflubumide_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347326 |
| 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 | 1.336523 |
| F2 | C21 | 1.332517 |
| F3 | C21 | 1.330826 |
| F4 | C22 | 1.336517 |
| F5 | C22 | 1.327461 |
| F6 | C22 | 1.332782 |
| O7 | C13 | 1.389188 |
| O7 | C30 | 1.417958 |
| O8 | C26 | 1.201311 |
| O9 | C28 | 1.207912 |
| N10 | C19 | 1.422021 |
| N10 | C26 | 1.417369 |
| N10 | C28 | 1.413987 |
| N11 | N12 | 1.337989 |
| N11 | C31 | 1.340794 |
| N11 | C37 | 1.439470 |
| N12 | C32 | 1.312071 |
| C13 | C21 | 1.565226 |
| C13 | C14 | 1.537369 |
| C13 | C22 | 1.554747 |
| C14 | C20 | 1.399321 |
| C14 | C15 | 1.404151 |
| C15 | C18 | 1.396162 |
| C15 | C16 | 1.513491 |
| C16 | C17 | 1.538697 |
| C16 | H39 | 1.083037 |
| C16 | H38 | 1.094841 |
| C17 | C25 | 1.523378 |
| C17 | C24 | 1.524074 |
| C17 | H40 | 1.095648 |
| C18 | C19 | 1.379276 |
| C18 | H41 | 1.083393 |
| C19 | C23 | 1.386372 |
| C20 | H42 | 1.077864 |
| C20 | C23 | 1.377258 |
| C23 | H43 | 1.080736 |
| C24 | H45 | 1.091384 |
| C24 | H46 | 1.092590 |
| C24 | H44 | 1.090595 |
| C25 | H47 | 1.090762 |
| C25 | H48 | 1.090391 |
| C25 | H49 | 1.090660 |
| C26 | C27 | 1.520718 |
| C27 | C33 | 1.523910 |
| C27 | H50 | 1.089464 |
| C27 | C34 | 1.531769 |
| C28 | C29 | 1.462010 |
| C29 | C32 | 1.418483 |
| C29 | C31 | 1.386950 |
| C30 | H53 | 1.088092 |
| C30 | H52 | 1.091890 |
| C30 | H51 | 1.088323 |
| C31 | C35 | 1.485089 |
| C32 | C36 | 1.487743 |
| C33 | H55 | 1.088495 |
| C33 | H54 | 1.090371 |
| C33 | H56 | 1.089688 |
| C34 | H59 | 1.091888 |
| C34 | H57 | 1.089514 |
| C34 | H58 | 1.089815 |
| C35 | H60 | 1.091509 |
| C35 | H61 | 1.091426 |
| C35 | H62 | 1.086325 |
| C36 | H64 | 1.087977 |
| C36 | H65 | 1.088832 |
| C36 | H63 | 1.090650 |
| C37 | H68 | 1.090653 |
| C37 | H66 | 1.084993 |
| C37 | H67 | 1.089353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.57827180 | Eh |
| Nuclear Repulsion | 4800.84402240 | Eh |
| Electronic Energy | -6761.42229421 | Eh |
| One Electron Energy | -12246.64643600 | Eh |
| Two Electron Energy | 5485.22414179 | Eh |
| Potential Energy | -3913.42069546 | Eh |
| Kinetic Energy | 1952.84242366 | Eh |
| Virial Ratio | 2.00396133 | |
| Dispersion correction | -0.049018464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.23975 | -55.56301 | -0.32326 |
| y | 28.17642 | -27.72198 | 0.45444 |
| z | 7.83260 | -6.29038 | 1.54222 |
| μ [Debye] | 4.16843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5782718 | Eh |
| Final Single Point Energy | -1960.62729027 | |
| Nuclear Repulsion | 4800.8440224 | Eh |
| Dispersion correction | -0.049018464 | Eh |
Report data
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