GENERAL INFO
| Title: | Pyflubumide_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347330 |
| 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 | 1.335738 |
| F2 | C21 | 1.328144 |
| F3 | C21 | 1.336474 |
| F4 | C22 | 1.330807 |
| F5 | C22 | 1.329545 |
| F6 | C22 | 1.330284 |
| O7 | C13 | 1.388167 |
| O7 | C30 | 1.416298 |
| O8 | C26 | 1.201881 |
| O9 | C28 | 1.210548 |
| N10 | C19 | 1.419059 |
| N10 | C26 | 1.413547 |
| N10 | C28 | 1.408707 |
| N11 | N12 | 1.337068 |
| N11 | C31 | 1.338847 |
| N11 | C37 | 1.439646 |
| N12 | C32 | 1.311877 |
| C13 | C22 | 1.555839 |
| C13 | C14 | 1.538232 |
| C13 | C21 | 1.571716 |
| C14 | C20 | 1.396456 |
| C14 | C15 | 1.413257 |
| C15 | C16 | 1.519076 |
| C15 | C18 | 1.393023 |
| C16 | H39 | 1.083931 |
| C16 | C17 | 1.537605 |
| C16 | H38 | 1.095036 |
| C17 | H40 | 1.094838 |
| C17 | C24 | 1.525534 |
| C17 | C25 | 1.523877 |
| C18 | H41 | 1.081101 |
| C18 | C19 | 1.381478 |
| C19 | C23 | 1.382161 |
| C20 | H42 | 1.077029 |
| C20 | C23 | 1.379150 |
| C23 | H43 | 1.081562 |
| C24 | H45 | 1.091227 |
| C24 | H46 | 1.092414 |
| C24 | H44 | 1.090609 |
| C25 | H49 | 1.091865 |
| C25 | H47 | 1.090743 |
| C25 | H48 | 1.090577 |
| C26 | C27 | 1.518529 |
| C27 | C33 | 1.524364 |
| C27 | C34 | 1.531514 |
| C27 | H50 | 1.089284 |
| C28 | C29 | 1.457800 |
| C29 | C32 | 1.420609 |
| C29 | C31 | 1.388568 |
| C30 | H52 | 1.088450 |
| C30 | H53 | 1.091782 |
| C30 | H51 | 1.091773 |
| C31 | C35 | 1.485505 |
| C32 | C36 | 1.489217 |
| C33 | H55 | 1.090473 |
| C33 | H54 | 1.089821 |
| C33 | H56 | 1.088666 |
| C34 | H59 | 1.090461 |
| C34 | H57 | 1.089307 |
| C34 | H58 | 1.092092 |
| C35 | H62 | 1.091344 |
| C35 | H61 | 1.091645 |
| C35 | H60 | 1.085018 |
| C36 | H63 | 1.088233 |
| C36 | H64 | 1.090272 |
| C36 | H65 | 1.089180 |
| C37 | H66 | 1.085075 |
| C37 | H68 | 1.090422 |
| C37 | H67 | 1.089387 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58266260 | Eh |
| Nuclear Repulsion | 4698.58453549 | Eh |
| Electronic Energy | -6659.16719809 | Eh |
| One Electron Energy | -12042.54695668 | Eh |
| Two Electron Energy | 5383.37975859 | Eh |
| Potential Energy | -3913.43210684 | Eh |
| Kinetic Energy | 1952.84944423 | Eh |
| Virial Ratio | 2.00395997 | |
| Dispersion correction | -0.044256987 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.99617 | -59.13543 | 0.86074 |
| y | -3.86076 | 4.24017 | 0.37941 |
| z | 32.94354 | -33.55810 | -0.61456 |
| μ [Debye] | 2.85600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5826626 | Eh |
| Final Single Point Energy | -1960.62691959 | |
| Nuclear Repulsion | 4698.58453549 | Eh |
| Dispersion correction | -0.044256987 | Eh |
Report data
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