GENERAL INFO
| Title: | Pyflubumide_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347328 |
| 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 | 1.331535 |
| F2 | C21 | 1.328286 |
| F3 | C21 | 1.330508 |
| F4 | C22 | 1.326956 |
| F5 | C22 | 1.334053 |
| F6 | C22 | 1.340116 |
| O7 | C30 | 1.416909 |
| O7 | C13 | 1.387475 |
| O8 | C26 | 1.202110 |
| O9 | C28 | 1.206255 |
| N10 | C26 | 1.413438 |
| N10 | C19 | 1.423472 |
| N10 | C28 | 1.412216 |
| N11 | N12 | 1.337572 |
| N11 | C37 | 1.439583 |
| N11 | C31 | 1.342954 |
| N12 | C32 | 1.312899 |
| C13 | C14 | 1.535393 |
| C13 | C22 | 1.570853 |
| C13 | C21 | 1.552379 |
| C14 | C20 | 1.398791 |
| C14 | C15 | 1.407108 |
| C15 | C18 | 1.394321 |
| C15 | C16 | 1.516794 |
| C16 | H39 | 1.084403 |
| C16 | C17 | 1.538188 |
| C16 | H38 | 1.096035 |
| C17 | H40 | 1.094716 |
| C17 | C24 | 1.525066 |
| C17 | C25 | 1.523821 |
| C18 | H41 | 1.082726 |
| C18 | C19 | 1.379617 |
| C19 | C23 | 1.384066 |
| C20 | C23 | 1.377223 |
| C20 | H42 | 1.078560 |
| C23 | H43 | 1.080952 |
| C24 | H44 | 1.090573 |
| C24 | H46 | 1.092185 |
| C24 | H45 | 1.091494 |
| C25 | H49 | 1.090619 |
| C25 | H48 | 1.090638 |
| C25 | H47 | 1.090304 |
| C26 | C27 | 1.518907 |
| C27 | C34 | 1.523233 |
| C27 | H50 | 1.089356 |
| C27 | C33 | 1.532706 |
| C28 | C29 | 1.466278 |
| C29 | C32 | 1.415777 |
| C29 | C31 | 1.384248 |
| C30 | H51 | 1.092269 |
| C30 | H53 | 1.092134 |
| C30 | H52 | 1.087981 |
| C31 | C35 | 1.484987 |
| C32 | C36 | 1.487735 |
| C33 | H54 | 1.089586 |
| C33 | H56 | 1.089680 |
| C33 | H55 | 1.091900 |
| C34 | H58 | 1.088638 |
| C34 | H59 | 1.090236 |
| C34 | H57 | 1.089539 |
| C35 | H62 | 1.090973 |
| C35 | H61 | 1.092068 |
| C35 | H60 | 1.086443 |
| C36 | H65 | 1.088830 |
| C36 | H64 | 1.091326 |
| C36 | H63 | 1.087850 |
| C37 | H66 | 1.085280 |
| C37 | H67 | 1.090593 |
| C37 | H68 | 1.089878 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.57874437 | Eh |
| Nuclear Repulsion | 4818.10657807 | Eh |
| Electronic Energy | -6778.68532244 | Eh |
| One Electron Energy | -12280.66889638 | Eh |
| Two Electron Energy | 5501.98357394 | Eh |
| Potential Energy | -3913.44430428 | Eh |
| Kinetic Energy | 1952.86555990 | Eh |
| Virial Ratio | 2.00394968 | |
| Dispersion correction | -0.047775019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.32615 | -55.82517 | 0.50097 |
| y | 13.00032 | -12.16159 | 0.83873 |
| z | 19.66729 | -21.05362 | -1.38634 |
| μ [Debye] | 4.31085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.57874437 | Eh |
| Final Single Point Energy | -1960.62651939 | |
| Nuclear Repulsion | 4818.10657807 | Eh |
| Dispersion correction | -0.047775019 | Eh |
Report data
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