GENERAL INFO
| Title: | tetflupyrolimet_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370275 |
| 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 | 1.338555 |
| F2 | C22 | 1.342577 |
| F3 | C22 | 1.337664 |
| F4 | C23 | 1.338211 |
| O5 | C12 | 1.220266 |
| O6 | C14 | 1.216158 |
| N7 | C15 | 1.438413 |
| N7 | C11 | 1.444774 |
| N7 | C12 | 1.337819 |
| N8 | H36 | 1.010251 |
| N8 | C21 | 1.407689 |
| N8 | C14 | 1.350605 |
| C9 | C11 | 1.540042 |
| C9 | H28 | 1.088995 |
| C9 | C13 | 1.506556 |
| C9 | C10 | 1.534793 |
| C10 | C12 | 1.526891 |
| C10 | H29 | 1.093402 |
| C10 | C14 | 1.522527 |
| C11 | H30 | 1.093538 |
| C11 | H31 | 1.091590 |
| C13 | C17 | 1.394208 |
| C13 | C16 | 1.388416 |
| C15 | H33 | 1.091925 |
| C15 | H34 | 1.086900 |
| C15 | H32 | 1.090699 |
| C16 | H43 | 1.083400 |
| C16 | C18 | 1.391177 |
| C17 | C19 | 1.384733 |
| C17 | H35 | 1.083731 |
| C18 | C20 | 1.387094 |
| C18 | C22 | 1.495803 |
| C19 | C20 | 1.387321 |
| C19 | H37 | 1.081911 |
| C20 | H38 | 1.081654 |
| C21 | C23 | 1.388442 |
| C21 | C24 | 1.389365 |
| C23 | C25 | 1.379768 |
| C24 | C26 | 1.386606 |
| C24 | H39 | 1.082956 |
| C25 | H40 | 1.082397 |
| C25 | C27 | 1.387795 |
| C26 | H41 | 1.081644 |
| C26 | C27 | 1.387618 |
| C27 | H42 | 1.081833 |
Solvation input
| CPCM Dielectric | -0.03878243Eh |
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 | -1393.22766850 | Eh |
| Nuclear Repulsion | 2448.41194718 | Eh |
| Electronic Energy | -3841.63961568 | Eh |
| One Electron Energy | -6776.51705323 | Eh |
| Two Electron Energy | 2934.87743755 | Eh |
| Potential Energy | -2780.99612740 | Eh |
| Kinetic Energy | 1387.76845889 | Eh |
| Virial Ratio | 2.00393380 | |
| Dispersion correction | -0.021125779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.91973 | -21.86926 | 0.05047 |
| y | 7.40640 | -6.45749 | 0.94891 |
| z | -28.22639 | 26.61276 | -1.61362 |
| μ [Debye] | 4.75986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.2276685 | Eh |
| Final Single Point Energy | -1393.24879428 | |
| CPCM Dielectric | -0.03878243 | Eh |
| Nuclear Repulsion | 2448.41194718 | Eh |
| Dispersion correction | -0.021125779 | Eh |
Report data
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