GENERAL INFO
| Title: | tetflupyrolimet_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370263 |
| 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 | 1.342600 |
| F2 | C22 | 1.340817 |
| F3 | C22 | 1.335269 |
| F4 | C23 | 1.337947 |
| O5 | C12 | 1.223453 |
| O6 | C14 | 1.217644 |
| N7 | C15 | 1.439267 |
| N7 | C12 | 1.336640 |
| N7 | C11 | 1.444440 |
| N8 | H36 | 1.012888 |
| N8 | C14 | 1.347250 |
| N8 | C21 | 1.406377 |
| C9 | C13 | 1.506436 |
| C9 | H28 | 1.094275 |
| C9 | C11 | 1.535550 |
| C9 | C10 | 1.526702 |
| C10 | C12 | 1.524351 |
| C10 | H29 | 1.099966 |
| C10 | C14 | 1.519478 |
| C11 | H31 | 1.094866 |
| C11 | H30 | 1.090437 |
| C13 | C17 | 1.391305 |
| C13 | C16 | 1.391690 |
| C15 | H32 | 1.086969 |
| C15 | H33 | 1.092205 |
| C15 | H34 | 1.090072 |
| C16 | H43 | 1.084344 |
| C16 | C18 | 1.389168 |
| C17 | H35 | 1.081634 |
| C17 | C19 | 1.387103 |
| C18 | C22 | 1.496352 |
| C18 | C20 | 1.387747 |
| C19 | H37 | 1.081799 |
| C19 | C20 | 1.385184 |
| C20 | H38 | 1.081171 |
| C21 | C24 | 1.390144 |
| C21 | C23 | 1.389453 |
| C23 | C25 | 1.380468 |
| C24 | H39 | 1.082834 |
| C24 | C26 | 1.386455 |
| C25 | H40 | 1.082398 |
| C25 | C27 | 1.387487 |
| C26 | H41 | 1.081721 |
| C26 | C27 | 1.387525 |
| C27 | H42 | 1.081870 |
Solvation input
| CPCM Dielectric | -0.04043941Eh |
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 | -1393.22850386 | Eh |
| Nuclear Repulsion | 2448.38334436 | Eh |
| Electronic Energy | -3841.61184823 | Eh |
| One Electron Energy | -6776.73047017 | Eh |
| Two Electron Energy | 2935.11862194 | Eh |
| Potential Energy | -2780.99168025 | Eh |
| Kinetic Energy | 1387.76317639 | Eh |
| Virial Ratio | 2.00393823 | |
| Dispersion correction | -0.020749062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.06515 | -23.79332 | 0.27183 |
| y | 18.12943 | -16.25400 | 1.87543 |
| z | 0.87361 | -0.40738 | 0.46623 |
| μ [Debye] | 4.96041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22850386 | Eh |
| Final Single Point Energy | -1393.24925292 | |
| CPCM Dielectric | -0.04043941 | Eh |
| Nuclear Repulsion | 2448.38334436 | Eh |
| Dispersion correction | -0.020749062 | Eh |
Report data
This HTML file
