GENERAL INFO
| Title: | tetflupyrolimet_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370266 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H16F4N2O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C22 | 1.341742 |
| F2 | C22 | 1.338517 |
| F3 | C22 | 1.336880 |
| F4 | C23 | 1.338228 |
| O5 | C12 | 1.219576 |
| O6 | C14 | 1.216425 |
| N7 | C12 | 1.337800 |
| N7 | C15 | 1.439222 |
| N7 | C11 | 1.444204 |
| N8 | H36 | 1.010377 |
| N8 | C21 | 1.407456 |
| N8 | C14 | 1.352136 |
| C9 | C11 | 1.535433 |
| C9 | C13 | 1.505697 |
| C9 | H28 | 1.094224 |
| C9 | C10 | 1.524846 |
| C10 | C14 | 1.516481 |
| C10 | C12 | 1.528122 |
| C10 | H29 | 1.098061 |
| C11 | H31 | 1.095218 |
| C11 | H30 | 1.090552 |
| C13 | C17 | 1.395169 |
| C13 | C16 | 1.388916 |
| C15 | H34 | 1.086907 |
| C15 | H33 | 1.090457 |
| C15 | H32 | 1.092015 |
| C16 | H43 | 1.082665 |
| C16 | C18 | 1.391747 |
| C17 | H35 | 1.083410 |
| C17 | C19 | 1.384067 |
| C18 | C22 | 1.495886 |
| C18 | C20 | 1.386369 |
| C19 | C20 | 1.386527 |
| C19 | H37 | 1.081896 |
| C20 | H38 | 1.081574 |
| C21 | C24 | 1.389359 |
| C21 | C23 | 1.388135 |
| C23 | C25 | 1.380093 |
| C24 | C26 | 1.386623 |
| C24 | H39 | 1.082996 |
| C25 | C27 | 1.387917 |
| C25 | H40 | 1.082431 |
| C26 | H41 | 1.081745 |
| C26 | C27 | 1.387782 |
| C27 | H42 | 1.081911 |
Solvation input
| CPCM Dielectric | -0.04245583Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1393.22815551 | Eh |
| Nuclear Repulsion | 2509.65461487 | Eh |
| Electronic Energy | -3902.88277038 | Eh |
| One Electron Energy | -6899.62460062 | Eh |
| Two Electron Energy | 2996.74183025 | Eh |
| Potential Energy | -2780.99463061 | Eh |
| Kinetic Energy | 1387.76647510 | Eh |
| Virial Ratio | 2.00393559 | |
| Dispersion correction | -0.021321503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.68007 | -12.73868 | -1.05861 |
| y | -1.39473 | 1.97316 | 0.57843 |
| z | -32.75248 | 30.43027 | -2.32221 |
| μ [Debye] | 6.65151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22815551 | Eh |
| Final Single Point Energy | -1393.24947701 | |
| CPCM Dielectric | -0.04245583 | Eh |
| Nuclear Repulsion | 2509.65461487 | Eh |
| Dispersion correction | -0.021321503 | Eh |
Report data
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