GENERAL INFO
| Title: | Pyflubumide_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347322 |
| 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 | 1.330624 |
| F2 | C21 | 1.330749 |
| F3 | C21 | 1.329564 |
| F4 | C22 | 1.335063 |
| F5 | C22 | 1.328525 |
| F6 | C22 | 1.335419 |
| O7 | C30 | 1.416385 |
| O7 | C13 | 1.387949 |
| O8 | C26 | 1.201640 |
| O9 | C28 | 1.209344 |
| N10 | C19 | 1.423126 |
| N10 | C26 | 1.419074 |
| N10 | C28 | 1.406913 |
| N11 | C31 | 1.340584 |
| N11 | C37 | 1.439463 |
| N11 | N12 | 1.335913 |
| N12 | C32 | 1.312966 |
| C13 | C14 | 1.538327 |
| C13 | C22 | 1.571968 |
| C13 | C21 | 1.552505 |
| C14 | C15 | 1.409474 |
| C14 | C20 | 1.397238 |
| C15 | C18 | 1.394560 |
| C15 | C16 | 1.517586 |
| C16 | H38 | 1.096411 |
| C16 | H39 | 1.084423 |
| C16 | C17 | 1.539064 |
| C17 | C25 | 1.523680 |
| C17 | H40 | 1.094842 |
| C17 | C24 | 1.525448 |
| C18 | H41 | 1.081309 |
| C18 | C19 | 1.379965 |
| C19 | C23 | 1.383561 |
| C20 | H42 | 1.077951 |
| C20 | C23 | 1.378014 |
| C23 | H43 | 1.081723 |
| C24 | H44 | 1.092156 |
| C24 | H45 | 1.090519 |
| C24 | H46 | 1.091794 |
| C25 | H47 | 1.089733 |
| C25 | H49 | 1.090784 |
| C25 | H48 | 1.090963 |
| C26 | C27 | 1.520344 |
| C27 | H50 | 1.089615 |
| C27 | C33 | 1.523479 |
| C27 | C34 | 1.532089 |
| C28 | C29 | 1.464642 |
| C29 | C31 | 1.386325 |
| C29 | C32 | 1.419108 |
| C30 | H52 | 1.088138 |
| C30 | H51 | 1.091830 |
| C30 | H53 | 1.091757 |
| C31 | C35 | 1.485642 |
| C32 | C36 | 1.489291 |
| C33 | H54 | 1.090400 |
| C33 | H56 | 1.089788 |
| C33 | H55 | 1.088531 |
| C34 | H57 | 1.089409 |
| C34 | H58 | 1.089840 |
| C34 | H59 | 1.091753 |
| C35 | H61 | 1.091658 |
| C35 | H62 | 1.091814 |
| C35 | H60 | 1.085495 |
| C36 | H65 | 1.090533 |
| C36 | H63 | 1.089013 |
| C36 | H64 | 1.088355 |
| C37 | H66 | 1.085156 |
| C37 | H68 | 1.090489 |
| C37 | H67 | 1.089684 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58094472 | Eh |
| Nuclear Repulsion | 4736.71419366 | Eh |
| Electronic Energy | -6697.29513838 | Eh |
| One Electron Energy | -12118.78585166 | Eh |
| Two Electron Energy | 5421.49071328 | Eh |
| Potential Energy | -3913.42016987 | Eh |
| Kinetic Energy | 1952.83922514 | Eh |
| Virial Ratio | 2.00396434 | |
| Dispersion correction | -0.045003738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.08467 | -59.05778 | 1.02689 |
| y | 1.74357 | -0.28662 | 1.45695 |
| z | 31.22345 | -31.78818 | -0.56473 |
| μ [Debye] | 4.75263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58094472 | Eh |
| Final Single Point Energy | -1960.62594846 | |
| Nuclear Repulsion | 4736.71419366 | Eh |
| Dispersion correction | -0.045003738 | Eh |
Report data
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