GENERAL INFO
| Title: | Pyflubumide_CONF134_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347343 |
| 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 | 1.327067 |
| F2 | C21 | 1.336726 |
| F3 | C21 | 1.332974 |
| F4 | C22 | 1.330395 |
| F5 | C22 | 1.332209 |
| F6 | C22 | 1.336900 |
| O7 | C30 | 1.417900 |
| O7 | C13 | 1.387516 |
| O8 | C26 | 1.201134 |
| O9 | C28 | 1.208999 |
| N10 | C28 | 1.411211 |
| N10 | C26 | 1.413896 |
| N10 | C19 | 1.420602 |
| N11 | N12 | 1.338974 |
| N11 | C31 | 1.341108 |
| N11 | C37 | 1.440044 |
| N12 | C32 | 1.311158 |
| C13 | C21 | 1.554472 |
| C13 | C14 | 1.537237 |
| C13 | C22 | 1.565134 |
| C14 | C15 | 1.406628 |
| C14 | C20 | 1.397632 |
| C15 | C18 | 1.397607 |
| C15 | C16 | 1.513119 |
| C16 | C17 | 1.538331 |
| C16 | H39 | 1.095274 |
| C16 | H38 | 1.086285 |
| C17 | C24 | 1.525022 |
| C17 | H40 | 1.091467 |
| C17 | C25 | 1.522128 |
| C18 | C19 | 1.381200 |
| C18 | H41 | 1.083220 |
| C19 | C23 | 1.384589 |
| C20 | H42 | 1.077655 |
| C20 | C23 | 1.376728 |
| C23 | H43 | 1.081341 |
| C24 | H46 | 1.092570 |
| C24 | H44 | 1.090839 |
| C24 | H45 | 1.091697 |
| C25 | H48 | 1.090596 |
| C25 | H49 | 1.088842 |
| C25 | H47 | 1.093333 |
| C26 | C27 | 1.518631 |
| C27 | C33 | 1.531258 |
| C27 | H50 | 1.089200 |
| C27 | C34 | 1.524528 |
| C28 | C29 | 1.457674 |
| C29 | C32 | 1.418782 |
| C29 | C31 | 1.387906 |
| C30 | H51 | 1.091787 |
| C30 | H53 | 1.088095 |
| C30 | H52 | 1.088540 |
| C31 | C35 | 1.485652 |
| C32 | C36 | 1.487116 |
| C33 | H54 | 1.090198 |
| C33 | H56 | 1.089078 |
| C33 | H55 | 1.091962 |
| C34 | H59 | 1.089703 |
| C34 | H57 | 1.088416 |
| C34 | H58 | 1.090218 |
| C35 | H62 | 1.091484 |
| C35 | H61 | 1.090806 |
| C35 | H60 | 1.086482 |
| C36 | H65 | 1.090338 |
| C36 | H64 | 1.087850 |
| C36 | H63 | 1.088849 |
| C37 | H68 | 1.084806 |
| C37 | H67 | 1.088425 |
| C37 | H66 | 1.090482 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58120405 | Eh |
| Nuclear Repulsion | 4742.11592392 | Eh |
| Electronic Energy | -6702.69712797 | Eh |
| One Electron Energy | -12129.29025598 | Eh |
| Two Electron Energy | 5426.59312801 | Eh |
| Potential Energy | -3913.44060582 | Eh |
| Kinetic Energy | 1952.85940177 | Eh |
| Virial Ratio | 2.00395410 | |
| Dispersion correction | -0.046610947 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.97631 | -56.38145 | -0.40513 |
| y | 26.53095 | -25.27808 | 1.25287 |
| z | 12.72205 | -13.89308 | -1.17103 |
| μ [Debye] | 4.47899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58120405 | Eh |
| Final Single Point Energy | -1960.627815 | |
| Nuclear Repulsion | 4742.11592392 | Eh |
| Dispersion correction | -0.046610947 | Eh |
Report data
This HTML file
