GENERAL INFO
| Title: | Pyflubumide_CONF138_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347241 |
| 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 | 1.334040 |
| F2 | C21 | 1.328582 |
| F3 | C21 | 1.331276 |
| F4 | C22 | 1.335965 |
| F5 | C22 | 1.332114 |
| F6 | C22 | 1.331058 |
| O7 | C13 | 1.388675 |
| O7 | C30 | 1.425743 |
| O8 | C26 | 1.214147 |
| O9 | C28 | 1.216266 |
| N10 | C19 | 1.426170 |
| N10 | C26 | 1.391734 |
| N10 | C28 | 1.414695 |
| N11 | N12 | 1.343211 |
| N11 | C31 | 1.333469 |
| N11 | C37 | 1.446004 |
| N12 | C32 | 1.312653 |
| C13 | C22 | 1.571308 |
| C13 | C14 | 1.539236 |
| C13 | C21 | 1.553465 |
| C14 | C20 | 1.398338 |
| C14 | C15 | 1.412307 |
| C15 | C18 | 1.396478 |
| C15 | C16 | 1.517640 |
| C16 | C17 | 1.536012 |
| C16 | H38 | 1.095435 |
| C16 | H39 | 1.083715 |
| C17 | H40 | 1.093722 |
| C17 | C24 | 1.524705 |
| C17 | C25 | 1.523101 |
| C18 | C19 | 1.380444 |
| C18 | H41 | 1.082087 |
| C19 | C23 | 1.382572 |
| C20 | H42 | 1.078533 |
| C20 | C23 | 1.380161 |
| C23 | H43 | 1.082607 |
| C24 | H44 | 1.092723 |
| C24 | H46 | 1.092168 |
| C24 | H45 | 1.091559 |
| C25 | H48 | 1.091631 |
| C25 | H47 | 1.091663 |
| C25 | H49 | 1.091623 |
| C26 | C27 | 1.514290 |
| C27 | C33 | 1.534669 |
| C27 | H50 | 1.088714 |
| C27 | C34 | 1.519809 |
| C28 | C29 | 1.446447 |
| C29 | C32 | 1.421171 |
| C29 | C31 | 1.394576 |
| C30 | H51 | 1.087403 |
| C30 | H53 | 1.090694 |
| C30 | H52 | 1.091235 |
| C31 | C35 | 1.482381 |
| C32 | C36 | 1.488179 |
| C33 | H55 | 1.090449 |
| C33 | H56 | 1.091319 |
| C33 | H54 | 1.090217 |
| C34 | H58 | 1.091967 |
| C34 | H59 | 1.090977 |
| C34 | H57 | 1.091219 |
| C35 | H61 | 1.087396 |
| C35 | H62 | 1.089248 |
| C35 | H60 | 1.091523 |
| C36 | H64 | 1.089465 |
| C36 | H65 | 1.089677 |
| C36 | H63 | 1.092144 |
| C37 | H66 | 1.087651 |
| C37 | H67 | 1.085146 |
| C37 | H68 | 1.088923 |
Solvation input
| CPCM Dielectric | -0.04898839Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.59693066 | Eh |
| Nuclear Repulsion | 4609.96961631 | Eh |
| Electronic Energy | -6570.56654697 | Eh |
| One Electron Energy | -11866.65521894 | Eh |
| Two Electron Energy | 5296.08867196 | Eh |
| Potential Energy | -3913.35842156 | Eh |
| Kinetic Energy | 1952.76149089 | Eh |
| Virial Ratio | 2.00401249 | |
| Dispersion correction | -0.043506188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.81377 | -71.24054 | 3.57323 |
| y | -23.65497 | 23.28303 | -0.37194 |
| z | 16.19047 | -16.71843 | -0.52796 |
| μ [Debye] | 9.22958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.59693066 | Eh |
| Final Single Point Energy | -1960.64043685 | |
| CPCM Dielectric | -0.04898839 | Eh |
| Nuclear Repulsion | 4609.96961631 | Eh |
| Dispersion correction | -0.043506188 | Eh |
Report data
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