GENERAL INFO
| Title: | Pyflubumide_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347321 |
| 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 | 1.329956 |
| F2 | C21 | 1.330424 |
| F3 | C21 | 1.331023 |
| F4 | C22 | 1.334551 |
| F5 | C22 | 1.328349 |
| F6 | C22 | 1.335681 |
| O7 | C30 | 1.417684 |
| O7 | C13 | 1.387924 |
| O8 | C26 | 1.202753 |
| O9 | C28 | 1.207230 |
| N10 | C28 | 1.416430 |
| N10 | C19 | 1.423247 |
| N10 | C26 | 1.408070 |
| N11 | N12 | 1.338867 |
| N11 | C31 | 1.340879 |
| N11 | C37 | 1.439835 |
| N12 | C32 | 1.310932 |
| C13 | C22 | 1.571778 |
| C13 | C14 | 1.539012 |
| C13 | C21 | 1.551643 |
| C14 | C20 | 1.397190 |
| C14 | C15 | 1.410342 |
| C15 | C18 | 1.395155 |
| C15 | C16 | 1.519231 |
| C16 | C17 | 1.537821 |
| C16 | H38 | 1.095838 |
| C16 | H39 | 1.084116 |
| C17 | C25 | 1.524332 |
| C17 | H40 | 1.094904 |
| C17 | C24 | 1.525213 |
| C18 | H41 | 1.081461 |
| C18 | C19 | 1.380665 |
| C19 | C23 | 1.383480 |
| C20 | H42 | 1.077727 |
| C20 | C23 | 1.378313 |
| C23 | H43 | 1.082067 |
| C24 | H46 | 1.092017 |
| C24 | H44 | 1.090912 |
| C24 | H45 | 1.091078 |
| C25 | H48 | 1.091548 |
| C25 | H49 | 1.091309 |
| C25 | H47 | 1.090256 |
| C26 | C27 | 1.518958 |
| C27 | C33 | 1.530057 |
| C27 | H50 | 1.089632 |
| C27 | C34 | 1.526181 |
| C28 | C29 | 1.456477 |
| C29 | C32 | 1.417695 |
| C29 | C31 | 1.386646 |
| C30 | H52 | 1.091530 |
| C30 | H51 | 1.087992 |
| C30 | H53 | 1.091694 |
| C31 | C35 | 1.485086 |
| C32 | C36 | 1.487334 |
| C33 | H55 | 1.090246 |
| C33 | H54 | 1.088936 |
| C33 | H56 | 1.091831 |
| C34 | H57 | 1.089966 |
| C34 | H58 | 1.088317 |
| C34 | H59 | 1.090271 |
| C35 | H62 | 1.091332 |
| C35 | H60 | 1.090891 |
| C35 | H61 | 1.086510 |
| C36 | H63 | 1.087831 |
| C36 | H65 | 1.088956 |
| C36 | H64 | 1.090635 |
| C37 | H68 | 1.085107 |
| C37 | H67 | 1.089088 |
| C37 | H66 | 1.090865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.58232498 | Eh |
| Nuclear Repulsion | 4721.82680558 | Eh |
| Electronic Energy | -6682.40913056 | Eh |
| One Electron Energy | -12088.42480747 | Eh |
| Two Electron Energy | 5406.01567691 | Eh |
| Potential Energy | -3913.43362596 | Eh |
| Kinetic Energy | 1952.85130098 | Eh |
| Virial Ratio | 2.00395884 | |
| Dispersion correction | -0.045034329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.65738 | -56.23383 | 0.42355 |
| y | -15.81872 | 15.85407 | 0.03535 |
| z | -41.38883 | 39.46883 | -1.92000 |
| μ [Debye] | 4.99840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.58232498 | Eh |
| Final Single Point Energy | -1960.62735931 | |
| Nuclear Repulsion | 4721.82680558 | Eh |
| Dispersion correction | -0.045034329 | Eh |
Report data
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