GENERAL INFO
| Title: | Pyflubumide_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347348 |
| 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 | 1.329333 |
| F2 | C21 | 1.330213 |
| F3 | C21 | 1.331141 |
| F4 | C22 | 1.338113 |
| F5 | C22 | 1.327559 |
| F6 | C22 | 1.334870 |
| O7 | C30 | 1.415999 |
| O7 | C13 | 1.388119 |
| O8 | C26 | 1.201945 |
| O9 | C28 | 1.207803 |
| N10 | C28 | 1.412620 |
| N10 | C26 | 1.411614 |
| N10 | C19 | 1.421911 |
| N11 | C31 | 1.341477 |
| N11 | C37 | 1.439646 |
| N11 | N12 | 1.338502 |
| N12 | C32 | 1.311352 |
| C13 | C14 | 1.537349 |
| C13 | C22 | 1.571458 |
| C13 | C21 | 1.553025 |
| C14 | C20 | 1.399194 |
| C14 | C15 | 1.407552 |
| C15 | C16 | 1.517384 |
| C15 | C18 | 1.395384 |
| C16 | H39 | 1.084137 |
| C16 | C17 | 1.538099 |
| C16 | H38 | 1.095977 |
| C17 | H40 | 1.094727 |
| C17 | C24 | 1.525173 |
| C17 | C25 | 1.523565 |
| C18 | C19 | 1.380100 |
| C18 | H41 | 1.081971 |
| C19 | C23 | 1.384753 |
| C20 | C23 | 1.376919 |
| C20 | H42 | 1.078250 |
| C23 | H43 | 1.081080 |
| C24 | H45 | 1.091329 |
| C24 | H46 | 1.091933 |
| C24 | H44 | 1.090273 |
| C25 | H48 | 1.090634 |
| C25 | H49 | 1.090105 |
| C25 | H47 | 1.090751 |
| C26 | C27 | 1.518630 |
| C27 | C34 | 1.526155 |
| C27 | C33 | 1.530336 |
| C27 | H50 | 1.089038 |
| C28 | C29 | 1.459628 |
| C29 | C32 | 1.418320 |
| C29 | C31 | 1.386885 |
| C30 | H51 | 1.091982 |
| C30 | H53 | 1.091907 |
| C30 | H52 | 1.088033 |
| C31 | C35 | 1.485946 |
| C32 | C36 | 1.487710 |
| C33 | H54 | 1.088903 |
| C33 | H55 | 1.090233 |
| C33 | H56 | 1.091701 |
| C34 | H57 | 1.089848 |
| C34 | H58 | 1.088363 |
| C34 | H59 | 1.090218 |
| C35 | H62 | 1.091243 |
| C35 | H61 | 1.086302 |
| C35 | H60 | 1.091505 |
| C36 | H63 | 1.087851 |
| C36 | H65 | 1.088682 |
| C36 | H64 | 1.090732 |
| C37 | H66 | 1.085406 |
| C37 | H67 | 1.090937 |
| C37 | H68 | 1.088666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58252064 | Eh |
| Nuclear Repulsion | 4746.70809634 | Eh |
| Electronic Energy | -6707.29061698 | Eh |
| One Electron Energy | -12138.09366416 | Eh |
| Two Electron Energy | 5430.80304718 | Eh |
| Potential Energy | -3913.44005295 | Eh |
| Kinetic Energy | 1952.85753231 | Eh |
| Virial Ratio | 2.00395574 | |
| Dispersion correction | -0.044703008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.59281 | -59.11622 | 0.47659 |
| y | 16.62931 | -15.52180 | 1.10751 |
| z | 18.54477 | -20.13728 | -1.59251 |
| μ [Debye] | 5.07712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58252064 | Eh |
| Final Single Point Energy | -1960.62722365 | |
| Nuclear Repulsion | 4746.70809634 | Eh |
| Dispersion correction | -0.044703008 | Eh |
Report data
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