GENERAL INFO
| Title: | Pyflubumide_CONF79_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347323 |
| 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 | 1.328335 |
| F2 | C21 | 1.336974 |
| F3 | C21 | 1.332555 |
| F4 | C22 | 1.333535 |
| F5 | C22 | 1.336816 |
| F6 | C22 | 1.326961 |
| O7 | C13 | 1.387714 |
| O7 | C30 | 1.417259 |
| O8 | C26 | 1.200514 |
| O9 | C28 | 1.211405 |
| N10 | C26 | 1.417627 |
| N10 | C19 | 1.419631 |
| N10 | C28 | 1.407200 |
| N11 | N12 | 1.337672 |
| N11 | C37 | 1.439212 |
| N11 | C31 | 1.338619 |
| N12 | C32 | 1.312581 |
| C13 | C21 | 1.567242 |
| C13 | C14 | 1.537071 |
| C13 | C22 | 1.555613 |
| C14 | C15 | 1.406684 |
| C14 | C20 | 1.397816 |
| C15 | C18 | 1.397370 |
| C15 | C16 | 1.513526 |
| C16 | H38 | 1.095362 |
| C16 | H39 | 1.086626 |
| C16 | C17 | 1.538753 |
| C17 | C24 | 1.523599 |
| C17 | H40 | 1.091349 |
| C17 | C25 | 1.525427 |
| C18 | H41 | 1.082793 |
| C18 | C19 | 1.381190 |
| C19 | C23 | 1.385388 |
| C20 | H42 | 1.078124 |
| C20 | C23 | 1.376857 |
| C23 | H43 | 1.081114 |
| C24 | H45 | 1.091743 |
| C24 | H46 | 1.089434 |
| C24 | H44 | 1.094302 |
| C25 | H48 | 1.090966 |
| C25 | H47 | 1.092813 |
| C25 | H49 | 1.091647 |
| C26 | C27 | 1.518743 |
| C27 | H50 | 1.089147 |
| C27 | C33 | 1.524756 |
| C27 | C34 | 1.531350 |
| C28 | C29 | 1.458422 |
| C29 | C31 | 1.389030 |
| C29 | C32 | 1.420361 |
| C30 | H51 | 1.088585 |
| C30 | H53 | 1.088143 |
| C30 | H52 | 1.091899 |
| C31 | C35 | 1.485387 |
| C32 | C36 | 1.488706 |
| C33 | H54 | 1.089793 |
| C33 | H56 | 1.088579 |
| C33 | H55 | 1.090412 |
| C34 | H59 | 1.089220 |
| C34 | H57 | 1.091777 |
| C34 | H58 | 1.090283 |
| C35 | H60 | 1.091879 |
| C35 | H62 | 1.085015 |
| C35 | H61 | 1.091753 |
| C36 | H64 | 1.088169 |
| C36 | H63 | 1.089363 |
| C36 | H65 | 1.089992 |
| C37 | H66 | 1.089592 |
| C37 | H68 | 1.085114 |
| C37 | H67 | 1.090643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58147894 | Eh |
| Nuclear Repulsion | 4728.07168958 | Eh |
| Electronic Energy | -6688.65316851 | Eh |
| One Electron Energy | -12101.47977041 | Eh |
| Two Electron Energy | 5412.82660190 | Eh |
| Potential Energy | -3913.41497751 | Eh |
| Kinetic Energy | 1952.83349857 | Eh |
| Virial Ratio | 2.00396756 | |
| Dispersion correction | -0.046779671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.22631 | -56.93388 | 0.29242 |
| y | 35.06606 | -33.03709 | 2.02897 |
| z | -14.65731 | 14.76715 | 0.10984 |
| μ [Debye] | 5.21799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58147894 | Eh |
| Final Single Point Energy | -1960.62825861 | |
| Nuclear Repulsion | 4728.07168958 | Eh |
| Dispersion correction | -0.046779671 | Eh |
Report data
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