GENERAL INFO
| Title: | Pyflubumide_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347339 |
| 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 | 1.330306 |
| F2 | C21 | 1.330428 |
| F3 | C21 | 1.330765 |
| F4 | C22 | 1.334442 |
| F5 | C22 | 1.328422 |
| F6 | C22 | 1.335929 |
| O7 | C30 | 1.416922 |
| O7 | C13 | 1.388040 |
| O8 | C26 | 1.201259 |
| O9 | C28 | 1.209951 |
| N10 | C28 | 1.409847 |
| N10 | C26 | 1.418831 |
| N10 | C19 | 1.420711 |
| N11 | C37 | 1.439255 |
| N11 | N12 | 1.336672 |
| N11 | C31 | 1.339356 |
| N12 | C32 | 1.312916 |
| C13 | C14 | 1.537230 |
| C13 | C22 | 1.572787 |
| C13 | C21 | 1.552882 |
| C14 | C20 | 1.399818 |
| C14 | C15 | 1.405561 |
| C15 | C18 | 1.396962 |
| C15 | C16 | 1.517907 |
| C16 | H39 | 1.084257 |
| C16 | H38 | 1.095990 |
| C16 | C17 | 1.539710 |
| C17 | C24 | 1.525163 |
| C17 | H40 | 1.095524 |
| C17 | C25 | 1.523487 |
| C18 | H41 | 1.081946 |
| C18 | C19 | 1.379541 |
| C19 | C23 | 1.386177 |
| C20 | H42 | 1.077913 |
| C20 | C23 | 1.375540 |
| C23 | H43 | 1.080757 |
| C24 | H44 | 1.091007 |
| C24 | H45 | 1.091348 |
| C24 | H46 | 1.092110 |
| C25 | H47 | 1.090496 |
| C25 | H48 | 1.091457 |
| C25 | H49 | 1.089805 |
| C26 | C27 | 1.521003 |
| C27 | C34 | 1.531404 |
| C27 | C33 | 1.523881 |
| C27 | H50 | 1.089895 |
| C28 | C29 | 1.461798 |
| C29 | C31 | 1.388584 |
| C29 | C32 | 1.420439 |
| C30 | H51 | 1.088165 |
| C30 | H52 | 1.091653 |
| C30 | H53 | 1.091662 |
| C31 | C35 | 1.485313 |
| C32 | C36 | 1.488579 |
| C33 | H54 | 1.088499 |
| C33 | H56 | 1.090320 |
| C33 | H55 | 1.089867 |
| C34 | H57 | 1.091746 |
| C34 | H58 | 1.089483 |
| C34 | H59 | 1.089793 |
| C35 | H62 | 1.091579 |
| C35 | H61 | 1.085060 |
| C35 | H60 | 1.091406 |
| C36 | H63 | 1.088196 |
| C36 | H64 | 1.090186 |
| C36 | H65 | 1.088874 |
| C37 | H66 | 1.084715 |
| C37 | H68 | 1.090028 |
| C37 | H67 | 1.089630 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58158050 | Eh |
| Nuclear Repulsion | 4762.29272079 | Eh |
| Electronic Energy | -6722.87430129 | Eh |
| One Electron Energy | -12169.77132107 | Eh |
| Two Electron Energy | 5446.89701978 | Eh |
| Potential Energy | -3913.42380319 | Eh |
| Kinetic Energy | 1952.84222269 | Eh |
| Virial Ratio | 2.00396312 | |
| Dispersion correction | -0.047724972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.96138 | -60.91821 | 1.04317 |
| y | 24.03433 | -22.62992 | 1.40440 |
| z | -23.43269 | 22.66744 | -0.76525 |
| μ [Debye] | 4.85354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5815805 | Eh |
| Final Single Point Energy | -1960.62930547 | |
| Nuclear Repulsion | 4762.29272079 | Eh |
| Dispersion correction | -0.047724972 | Eh |
Report data
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