GENERAL INFO
| Title: | Pyflubumide_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347341 |
| 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 | 1.334762 |
| F2 | C21 | 1.327859 |
| F3 | C21 | 1.335416 |
| F4 | C22 | 1.329933 |
| F5 | C22 | 1.331415 |
| F6 | C22 | 1.330098 |
| O7 | C13 | 1.388770 |
| O7 | C30 | 1.415875 |
| O8 | C26 | 1.202007 |
| O9 | C28 | 1.208141 |
| N10 | C28 | 1.413086 |
| N10 | C19 | 1.422811 |
| N10 | C26 | 1.419656 |
| N11 | C37 | 1.439795 |
| N11 | N12 | 1.337859 |
| N11 | C31 | 1.341017 |
| N12 | C32 | 1.310915 |
| C13 | C22 | 1.554480 |
| C13 | C14 | 1.539355 |
| C13 | C21 | 1.570269 |
| C14 | C20 | 1.397418 |
| C14 | C15 | 1.412490 |
| C15 | C16 | 1.518349 |
| C15 | C18 | 1.393032 |
| C16 | C17 | 1.538391 |
| C16 | H39 | 1.083616 |
| C16 | H38 | 1.095282 |
| C17 | H40 | 1.094919 |
| C17 | C24 | 1.525302 |
| C17 | C25 | 1.523597 |
| C18 | C19 | 1.381249 |
| C18 | H41 | 1.081090 |
| C19 | C23 | 1.382799 |
| C20 | C23 | 1.379769 |
| C20 | H42 | 1.077066 |
| C23 | H43 | 1.081589 |
| C24 | H46 | 1.091340 |
| C24 | H44 | 1.092404 |
| C24 | H45 | 1.090491 |
| C25 | H49 | 1.091464 |
| C25 | H47 | 1.090639 |
| C25 | H48 | 1.090225 |
| C26 | C27 | 1.520194 |
| C27 | H50 | 1.089173 |
| C27 | C33 | 1.523369 |
| C27 | C34 | 1.531885 |
| C28 | C29 | 1.459524 |
| C29 | C32 | 1.419325 |
| C29 | C31 | 1.387119 |
| C30 | H53 | 1.088347 |
| C30 | H51 | 1.091563 |
| C30 | H52 | 1.091638 |
| C31 | C35 | 1.485279 |
| C32 | C36 | 1.488035 |
| C33 | H55 | 1.090341 |
| C33 | H56 | 1.088558 |
| C33 | H54 | 1.089698 |
| C34 | H57 | 1.091931 |
| C34 | H59 | 1.089773 |
| C34 | H58 | 1.089790 |
| C35 | H60 | 1.086463 |
| C35 | H61 | 1.091635 |
| C35 | H62 | 1.091159 |
| C36 | H65 | 1.087932 |
| C36 | H63 | 1.088906 |
| C36 | H64 | 1.090263 |
| C37 | H68 | 1.085041 |
| C37 | H67 | 1.090624 |
| C37 | H66 | 1.089375 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58138304 | Eh |
| Nuclear Repulsion | 4736.57693186 | Eh |
| Electronic Energy | -6697.15831490 | Eh |
| One Electron Energy | -12118.00378474 | Eh |
| Two Electron Energy | 5420.84546983 | Eh |
| Potential Energy | -3913.43367218 | Eh |
| Kinetic Energy | 1952.85228913 | Eh |
| Virial Ratio | 2.00395785 | |
| Dispersion correction | -0.045269676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.90058 | -55.55627 | 0.34431 |
| y | 7.94457 | -6.64510 | 1.29947 |
| z | 39.90661 | -39.13473 | 0.77188 |
| μ [Debye] | 3.94018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58138304 | Eh |
| Final Single Point Energy | -1960.62665272 | |
| Nuclear Repulsion | 4736.57693186 | Eh |
| Dispersion correction | -0.045269676 | Eh |
Report data
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