GENERAL INFO
| Title: | Pyflubumide_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347187 |
| 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 | 1.335649 |
| F2 | C21 | 1.330017 |
| F3 | C21 | 1.333903 |
| F4 | C22 | 1.331456 |
| F5 | C22 | 1.329709 |
| F6 | C22 | 1.333432 |
| O7 | C30 | 1.426016 |
| O7 | C13 | 1.390180 |
| O8 | C26 | 1.211144 |
| O9 | C28 | 1.215909 |
| N10 | C19 | 1.425430 |
| N10 | C26 | 1.403838 |
| N10 | C28 | 1.399218 |
| N11 | C37 | 1.443743 |
| N11 | N12 | 1.339281 |
| N11 | C31 | 1.338468 |
| N12 | C32 | 1.315990 |
| C13 | C21 | 1.571095 |
| C13 | C14 | 1.537109 |
| C13 | C22 | 1.550207 |
| C14 | C15 | 1.408593 |
| C14 | C20 | 1.399817 |
| C15 | C18 | 1.395472 |
| C15 | C16 | 1.516128 |
| C16 | H38 | 1.084235 |
| C16 | H39 | 1.095280 |
| C16 | C17 | 1.537643 |
| C17 | C24 | 1.523006 |
| C17 | H40 | 1.093692 |
| C17 | C25 | 1.523763 |
| C18 | H41 | 1.082158 |
| C18 | C19 | 1.379571 |
| C19 | C23 | 1.383721 |
| C20 | C23 | 1.378590 |
| C20 | H42 | 1.078716 |
| C23 | H43 | 1.081717 |
| C24 | H45 | 1.091189 |
| C24 | H44 | 1.091502 |
| C24 | H46 | 1.091234 |
| C25 | H49 | 1.092464 |
| C25 | H47 | 1.091066 |
| C25 | H48 | 1.091549 |
| C26 | C27 | 1.513133 |
| C27 | C33 | 1.525735 |
| C27 | C34 | 1.530625 |
| C27 | H50 | 1.088016 |
| C28 | C29 | 1.460667 |
| C29 | C32 | 1.415306 |
| C29 | C31 | 1.388387 |
| C30 | H53 | 1.090753 |
| C30 | H51 | 1.091296 |
| C30 | H52 | 1.087338 |
| C31 | C35 | 1.482520 |
| C32 | C36 | 1.488700 |
| C33 | H55 | 1.090014 |
| C33 | H54 | 1.088974 |
| C33 | H56 | 1.089579 |
| C34 | H57 | 1.090957 |
| C34 | H58 | 1.089795 |
| C34 | H59 | 1.089635 |
| C35 | H61 | 1.091282 |
| C35 | H62 | 1.086215 |
| C35 | H60 | 1.091378 |
| C36 | H64 | 1.090540 |
| C36 | H63 | 1.089738 |
| C36 | H65 | 1.087881 |
| C37 | H66 | 1.088736 |
| C37 | H68 | 1.085027 |
| C37 | H67 | 1.089095 |
Solvation input
| CPCM Dielectric | -0.04720932Eh |
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 | -1960.59458680 | Eh |
| Nuclear Repulsion | 4777.75089117 | Eh |
| Electronic Energy | -6738.34547797 | Eh |
| One Electron Energy | -12200.70256924 | Eh |
| Two Electron Energy | 5462.35709127 | Eh |
| Potential Energy | -3913.39582964 | Eh |
| Kinetic Energy | 1952.80124285 | Eh |
| Virial Ratio | 2.00399085 | |
| Dispersion correction | -0.046180488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.78330 | -58.57483 | 1.20846 |
| y | 23.40796 | -20.74658 | 2.66138 |
| z | -18.24708 | 19.48094 | 1.23386 |
| μ [Debye] | 8.06425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.5945868 | Eh |
| Final Single Point Energy | -1960.64076728 | |
| CPCM Dielectric | -0.04720932 | Eh |
| Nuclear Repulsion | 4777.75089117 | Eh |
| Dispersion correction | -0.046180488 | Eh |
Report data
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