GENERAL INFO
| Title: | Pyflubumide_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347338 |
| 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 | 1.328067 |
| F2 | C21 | 1.336437 |
| F3 | C21 | 1.334441 |
| F4 | C22 | 1.329743 |
| F5 | C22 | 1.329318 |
| F6 | C22 | 1.330858 |
| O7 | C13 | 1.388665 |
| O7 | C30 | 1.414890 |
| O8 | C26 | 1.200896 |
| O9 | C28 | 1.210116 |
| N10 | C19 | 1.419216 |
| N10 | C26 | 1.417692 |
| N10 | C28 | 1.410327 |
| N11 | C37 | 1.439212 |
| N11 | N12 | 1.336867 |
| N11 | C31 | 1.339031 |
| N12 | C32 | 1.312853 |
| C13 | C14 | 1.538689 |
| C13 | C22 | 1.552951 |
| C13 | C21 | 1.571623 |
| C14 | C15 | 1.409917 |
| C14 | C20 | 1.399284 |
| C15 | C18 | 1.395987 |
| C15 | C16 | 1.519508 |
| C16 | H38 | 1.094982 |
| C16 | H39 | 1.084538 |
| C16 | C17 | 1.536407 |
| C17 | C24 | 1.525366 |
| C17 | H40 | 1.094805 |
| C17 | C25 | 1.522891 |
| C18 | H41 | 1.081204 |
| C18 | C19 | 1.380878 |
| C19 | C23 | 1.384817 |
| C20 | C23 | 1.376362 |
| C20 | H42 | 1.077119 |
| C23 | H43 | 1.080309 |
| C24 | H44 | 1.090813 |
| C24 | H45 | 1.090915 |
| C24 | H46 | 1.092042 |
| C25 | H49 | 1.092130 |
| C25 | H48 | 1.091179 |
| C25 | H47 | 1.090997 |
| C26 | C27 | 1.521246 |
| C27 | C33 | 1.523582 |
| C27 | H50 | 1.089524 |
| C27 | C34 | 1.532221 |
| C28 | C29 | 1.462215 |
| C29 | C31 | 1.389451 |
| C29 | C32 | 1.421490 |
| C30 | H52 | 1.091695 |
| C30 | H51 | 1.088160 |
| C30 | H53 | 1.091309 |
| C31 | C35 | 1.485594 |
| C32 | C36 | 1.489168 |
| C33 | H56 | 1.088510 |
| C33 | H55 | 1.090313 |
| C33 | H54 | 1.089682 |
| C34 | H57 | 1.091794 |
| C34 | H58 | 1.089632 |
| C34 | H59 | 1.089806 |
| C35 | H62 | 1.084881 |
| C35 | H60 | 1.091737 |
| C35 | H61 | 1.091163 |
| C36 | H65 | 1.088225 |
| C36 | H63 | 1.089716 |
| C36 | H64 | 1.088821 |
| C37 | H67 | 1.090541 |
| C37 | H68 | 1.084877 |
| C37 | H66 | 1.088668 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58076370 | Eh |
| Nuclear Repulsion | 4763.32127588 | Eh |
| Electronic Energy | -6723.90203959 | Eh |
| One Electron Energy | -12171.54532478 | Eh |
| Two Electron Energy | 5447.64328519 | Eh |
| Potential Energy | -3913.43241462 | Eh |
| Kinetic Energy | 1952.85165092 | Eh |
| Virial Ratio | 2.00395786 | |
| Dispersion correction | -0.047914618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 64.73202 | -63.47203 | 1.25999 |
| y | 35.20800 | -33.06095 | 2.14706 |
| z | -6.55512 | 7.17144 | 0.61632 |
| μ [Debye] | 6.51875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5807637 | Eh |
| Final Single Point Energy | -1960.62867832 | |
| Nuclear Repulsion | 4763.32127588 | Eh |
| Dispersion correction | -0.047914618 | Eh |
Report data
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