GENERAL INFO
| Title: | tetflupyrolimet_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370259 |
| 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 | 1.336074 |
| F2 | C22 | 1.340829 |
| F3 | C22 | 1.340507 |
| F4 | C23 | 1.345945 |
| O5 | C12 | 1.220962 |
| O6 | C14 | 1.215405 |
| N7 | C15 | 1.438411 |
| N7 | C11 | 1.446069 |
| N7 | C12 | 1.337229 |
| N8 | C21 | 1.396534 |
| N8 | C14 | 1.354712 |
| N8 | H36 | 1.010494 |
| C9 | C11 | 1.540069 |
| C9 | H28 | 1.088587 |
| C9 | C13 | 1.508272 |
| C9 | C10 | 1.531364 |
| C10 | C12 | 1.527249 |
| C10 | H29 | 1.093943 |
| C10 | C14 | 1.527550 |
| C11 | H31 | 1.091068 |
| C11 | H30 | 1.093801 |
| C13 | C17 | 1.392349 |
| C13 | C16 | 1.392343 |
| C15 | H32 | 1.086919 |
| C15 | H34 | 1.091886 |
| C15 | H33 | 1.090687 |
| C16 | H43 | 1.082617 |
| C16 | C18 | 1.387713 |
| C17 | C19 | 1.387477 |
| C17 | H35 | 1.083085 |
| C18 | C22 | 1.496748 |
| C18 | C20 | 1.390296 |
| C19 | H37 | 1.081929 |
| C19 | C20 | 1.384565 |
| C20 | H38 | 1.082824 |
| C21 | C24 | 1.395238 |
| C21 | C23 | 1.395988 |
| C23 | C25 | 1.375178 |
| C24 | H39 | 1.076869 |
| C24 | C26 | 1.388534 |
| C25 | H40 | 1.082484 |
| C25 | C27 | 1.388002 |
| C26 | C27 | 1.384866 |
| C26 | H41 | 1.081963 |
| C27 | H42 | 1.081503 |
Solvation input
| CPCM Dielectric | -0.03268635Eh |
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 | -1393.22813723 | Eh |
| Nuclear Repulsion | 2427.07924133 | Eh |
| Electronic Energy | -3820.30737856 | Eh |
| One Electron Energy | -6733.10108032 | Eh |
| Two Electron Energy | 2912.79370176 | Eh |
| Potential Energy | -2780.97491314 | Eh |
| Kinetic Energy | 1387.74677592 | Eh |
| Virial Ratio | 2.00394983 | |
| Dispersion correction | -0.020758306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.20772 | -22.32920 | -0.12148 |
| y | 8.01499 | -7.53360 | 0.48139 |
| z | -17.67155 | 16.75113 | -0.92042 |
| μ [Debye] | 2.65817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22813723 | Eh |
| Final Single Point Energy | -1393.24889553 | |
| CPCM Dielectric | -0.03268635 | Eh |
| Nuclear Repulsion | 2427.07924133 | Eh |
| Dispersion correction | -0.020758306 | Eh |
Report data
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