GENERAL INFO
| Title: | tetflupyrolimet_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370277 |
| 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 | 1.340959 |
| F2 | C22 | 1.340425 |
| F3 | C22 | 1.335914 |
| F4 | C23 | 1.337899 |
| O5 | C12 | 1.221664 |
| O6 | C14 | 1.215451 |
| N7 | C11 | 1.445508 |
| N7 | C15 | 1.439189 |
| N7 | C12 | 1.336427 |
| N8 | C21 | 1.406735 |
| N8 | H36 | 1.011934 |
| N8 | C14 | 1.352423 |
| C9 | C11 | 1.539742 |
| C9 | C13 | 1.506379 |
| C9 | C10 | 1.535251 |
| C9 | H28 | 1.088678 |
| C10 | C14 | 1.523712 |
| C10 | C12 | 1.525984 |
| C10 | H29 | 1.094213 |
| C11 | H30 | 1.093572 |
| C11 | H31 | 1.091630 |
| C13 | C17 | 1.388632 |
| C13 | C16 | 1.393921 |
| C15 | H33 | 1.086815 |
| C15 | H34 | 1.090915 |
| C15 | H32 | 1.091627 |
| C16 | H43 | 1.082681 |
| C16 | C18 | 1.384863 |
| C17 | H35 | 1.083405 |
| C17 | C19 | 1.389318 |
| C18 | C20 | 1.392546 |
| C18 | C22 | 1.495563 |
| C19 | H37 | 1.081993 |
| C19 | C20 | 1.382475 |
| C20 | H38 | 1.082936 |
| C21 | C24 | 1.389568 |
| C21 | C23 | 1.388103 |
| C23 | C25 | 1.379976 |
| C24 | C26 | 1.386253 |
| C24 | H39 | 1.083113 |
| C25 | H40 | 1.082542 |
| C25 | C27 | 1.387746 |
| C26 | H41 | 1.081816 |
| C26 | C27 | 1.387764 |
| C27 | H42 | 1.081830 |
Solvation input
| CPCM Dielectric | -0.03695772Eh |
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 | -1393.22763486 | Eh |
| Nuclear Repulsion | 2466.54548335 | Eh |
| Electronic Energy | -3859.77311821 | Eh |
| One Electron Energy | -6812.66805309 | Eh |
| Two Electron Energy | 2952.89493488 | Eh |
| Potential Energy | -2781.00074085 | Eh |
| Kinetic Energy | 1387.77310599 | Eh |
| Virial Ratio | 2.00393042 | |
| Dispersion correction | -0.021228388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.26589 | -22.10362 | 0.16227 |
| y | -1.32527 | 1.02034 | -0.30493 |
| z | -15.37166 | 14.50843 | -0.86323 |
| μ [Debye] | 2.36330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22763486 | Eh |
| Final Single Point Energy | -1393.24886325 | |
| CPCM Dielectric | -0.03695772 | Eh |
| Nuclear Repulsion | 2466.54548335 | Eh |
| Dispersion correction | -0.021228388 | Eh |
Report data
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