GENERAL INFO
| Title: | tetflupyrolimet_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370267 |
| 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 | 1.340587 |
| F2 | C22 | 1.341395 |
| F3 | C22 | 1.336049 |
| F4 | C23 | 1.337494 |
| O5 | C12 | 1.221052 |
| O6 | C14 | 1.215280 |
| N7 | C12 | 1.337907 |
| N7 | C15 | 1.438387 |
| N7 | C11 | 1.445986 |
| N8 | H36 | 1.010120 |
| N8 | C21 | 1.405958 |
| N8 | C14 | 1.350833 |
| C9 | C11 | 1.537033 |
| C9 | H28 | 1.088691 |
| C9 | C13 | 1.507445 |
| C9 | C10 | 1.535292 |
| C10 | C12 | 1.524854 |
| C10 | C14 | 1.526562 |
| C10 | H29 | 1.094365 |
| C11 | H30 | 1.093927 |
| C11 | H31 | 1.091461 |
| C13 | C17 | 1.392083 |
| C13 | C16 | 1.391032 |
| C15 | H34 | 1.087021 |
| C15 | H33 | 1.092028 |
| C15 | H32 | 1.090537 |
| C16 | C18 | 1.388629 |
| C16 | H43 | 1.082671 |
| C17 | H35 | 1.083417 |
| C17 | C19 | 1.386677 |
| C18 | C20 | 1.389828 |
| C18 | C22 | 1.496609 |
| C19 | H37 | 1.081884 |
| C19 | C20 | 1.384932 |
| C20 | H38 | 1.082448 |
| C21 | C23 | 1.388969 |
| C21 | C24 | 1.389464 |
| C23 | C25 | 1.379800 |
| C24 | C26 | 1.386683 |
| C24 | H39 | 1.082646 |
| C25 | C27 | 1.387644 |
| C25 | H40 | 1.082266 |
| C26 | H41 | 1.081542 |
| C26 | C27 | 1.387319 |
| C27 | H42 | 1.081841 |
Solvation input
| CPCM Dielectric | -0.03839825Eh |
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 | -1393.22691848 | Eh |
| Nuclear Repulsion | 2452.89146646 | Eh |
| Electronic Energy | -3846.11838494 | Eh |
| One Electron Energy | -6785.48338440 | Eh |
| Two Electron Energy | 2939.36499946 | Eh |
| Potential Energy | -2780.99947657 | Eh |
| Kinetic Energy | 1387.77255809 | Eh |
| Virial Ratio | 2.00393030 | |
| Dispersion correction | -0.021098810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.21142 | -19.26131 | -0.04988 |
| y | 9.05158 | -8.15726 | 0.89432 |
| z | -19.83396 | 18.80699 | -1.02697 |
| μ [Debye] | 3.46373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22691848 | Eh |
| Final Single Point Energy | -1393.24801729 | |
| CPCM Dielectric | -0.03839825 | Eh |
| Nuclear Repulsion | 2452.89146646 | Eh |
| Dispersion correction | -0.021098810 | Eh |
Report data
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