GENERAL INFO
| Title: | tetflupyrolimet_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370260 |
| 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 | 1.337830 |
| F2 | C22 | 1.342495 |
| F3 | C22 | 1.337983 |
| F4 | C23 | 1.347080 |
| O5 | C12 | 1.222145 |
| O6 | C14 | 1.214784 |
| N7 | C11 | 1.445629 |
| N7 | C12 | 1.336059 |
| N7 | C15 | 1.438748 |
| N8 | C21 | 1.395247 |
| N8 | C14 | 1.354200 |
| N8 | H36 | 1.011782 |
| C9 | C11 | 1.539669 |
| C9 | H28 | 1.088592 |
| C9 | C13 | 1.507975 |
| C9 | C10 | 1.533765 |
| C10 | H29 | 1.094848 |
| C10 | C12 | 1.525474 |
| C10 | C14 | 1.530702 |
| C11 | H31 | 1.091516 |
| C11 | H30 | 1.093784 |
| C13 | C17 | 1.394289 |
| C13 | C16 | 1.389201 |
| C15 | H33 | 1.091706 |
| C15 | H34 | 1.086960 |
| C15 | H32 | 1.090848 |
| C16 | H43 | 1.082988 |
| C16 | C18 | 1.390220 |
| C17 | H35 | 1.083175 |
| C17 | C19 | 1.385264 |
| C18 | C22 | 1.496045 |
| C18 | C20 | 1.387617 |
| C19 | H37 | 1.081805 |
| C19 | C20 | 1.386430 |
| C20 | H38 | 1.081725 |
| C21 | C24 | 1.394866 |
| C21 | C23 | 1.396836 |
| C23 | C25 | 1.374472 |
| C24 | C26 | 1.388858 |
| C24 | H39 | 1.077185 |
| C25 | H40 | 1.082253 |
| C25 | C27 | 1.388234 |
| C26 | C27 | 1.384693 |
| C26 | H41 | 1.081845 |
| C27 | H42 | 1.081319 |
Solvation input
| CPCM Dielectric | -0.03221482Eh |
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 | -1393.22859972 | Eh |
| Nuclear Repulsion | 2431.36085819 | Eh |
| Electronic Energy | -3824.58945791 | Eh |
| One Electron Energy | -6741.72941117 | Eh |
| Two Electron Energy | 2917.13995326 | Eh |
| Potential Energy | -2780.98083770 | Eh |
| Kinetic Energy | 1387.75223798 | Eh |
| Virial Ratio | 2.00394621 | |
| Dispersion correction | -0.020685111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.09596 | -21.32604 | -0.23008 |
| y | 6.66405 | -6.12547 | 0.53858 |
| z | -19.76474 | 18.34988 | -1.41486 |
| μ [Debye] | 3.89222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22859972 | Eh |
| Final Single Point Energy | -1393.24928483 | |
| CPCM Dielectric | -0.03221482 | Eh |
| Nuclear Repulsion | 2431.36085819 | Eh |
| Dispersion correction | -0.020685111 | Eh |
Report data
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