GENERAL INFO
| Title: | tetflupyrolimet_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370274 |
| 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 | 1.341114 |
| F2 | C22 | 1.334783 |
| F3 | C22 | 1.342020 |
| F4 | C23 | 1.338499 |
| O5 | C12 | 1.219847 |
| O6 | C14 | 1.216531 |
| N7 | C12 | 1.337640 |
| N7 | C15 | 1.439372 |
| N7 | C11 | 1.443565 |
| N8 | C21 | 1.407036 |
| N8 | C14 | 1.352126 |
| N8 | H36 | 1.010455 |
| C9 | C13 | 1.505833 |
| C9 | C11 | 1.534497 |
| C9 | H28 | 1.094488 |
| C9 | C10 | 1.525295 |
| C10 | C14 | 1.517264 |
| C10 | C12 | 1.528521 |
| C10 | H29 | 1.097946 |
| C11 | H31 | 1.095403 |
| C11 | H30 | 1.090560 |
| C13 | C16 | 1.390312 |
| C13 | C17 | 1.393506 |
| C15 | H34 | 1.092194 |
| C15 | H32 | 1.090423 |
| C15 | H33 | 1.086873 |
| C16 | H43 | 1.083600 |
| C16 | C18 | 1.389600 |
| C17 | C19 | 1.386175 |
| C17 | H35 | 1.082425 |
| C18 | C22 | 1.496707 |
| C18 | C20 | 1.387209 |
| C19 | H37 | 1.082029 |
| C19 | C20 | 1.386695 |
| C20 | H38 | 1.081331 |
| C21 | C24 | 1.389726 |
| C21 | C23 | 1.388363 |
| C23 | C25 | 1.379978 |
| C24 | H39 | 1.083177 |
| C24 | C26 | 1.386368 |
| C25 | H40 | 1.082471 |
| C25 | C27 | 1.387741 |
| C26 | C27 | 1.387838 |
| C26 | H41 | 1.081719 |
| C27 | H42 | 1.081802 |
Solvation input
| CPCM Dielectric | -0.04053517Eh |
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 | -1393.22817201 | Eh |
| Nuclear Repulsion | 2452.22259066 | Eh |
| Electronic Energy | -3845.45076267 | Eh |
| One Electron Energy | -6784.15211746 | Eh |
| Two Electron Energy | 2938.70135479 | Eh |
| Potential Energy | -2780.98746804 | Eh |
| Kinetic Energy | 1387.75929603 | Eh |
| Virial Ratio | 2.00394080 | |
| Dispersion correction | -0.021153808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.92516 | -26.60847 | 0.31668 |
| y | 11.86241 | -10.31244 | 1.54996 |
| z | -11.53056 | 11.51334 | -0.01722 |
| μ [Debye] | 4.02132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22817201 | Eh |
| Final Single Point Energy | -1393.24932582 | |
| CPCM Dielectric | -0.04053517 | Eh |
| Nuclear Repulsion | 2452.22259066 | Eh |
| Dispersion correction | -0.021153808 | Eh |
Report data
This HTML file
