GENERAL INFO
| Title: | tetflupyrolimet_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370265 |
| 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 | 1.335495 |
| F2 | C22 | 1.341873 |
| F3 | C22 | 1.340443 |
| F4 | C23 | 1.346362 |
| O5 | C12 | 1.221545 |
| O6 | C14 | 1.214944 |
| N7 | C11 | 1.445353 |
| N7 | C15 | 1.438850 |
| N7 | C12 | 1.335984 |
| N8 | H36 | 1.011486 |
| N8 | C21 | 1.395975 |
| N8 | C14 | 1.354159 |
| C9 | H28 | 1.088621 |
| C9 | C13 | 1.507870 |
| C9 | C11 | 1.539645 |
| C9 | C10 | 1.534348 |
| C10 | H29 | 1.094466 |
| C10 | C14 | 1.529231 |
| C10 | C12 | 1.525126 |
| C11 | H31 | 1.091163 |
| C11 | H30 | 1.093307 |
| C13 | C16 | 1.395067 |
| C13 | C17 | 1.388953 |
| C15 | H33 | 1.090578 |
| C15 | H32 | 1.086992 |
| C15 | H34 | 1.091855 |
| C16 | H43 | 1.082762 |
| C16 | C18 | 1.386687 |
| C17 | C19 | 1.388898 |
| C17 | H35 | 1.083409 |
| C18 | C20 | 1.392322 |
| C18 | C22 | 1.497050 |
| C19 | H37 | 1.081972 |
| C19 | C20 | 1.382457 |
| C20 | H38 | 1.082786 |
| C21 | C24 | 1.394747 |
| C21 | C23 | 1.395712 |
| C23 | C25 | 1.375149 |
| C24 | C26 | 1.388450 |
| C24 | H39 | 1.077457 |
| C25 | H40 | 1.082509 |
| C25 | C27 | 1.388141 |
| C26 | C27 | 1.385132 |
| C26 | H41 | 1.081994 |
| C27 | H42 | 1.081435 |
Solvation input
| CPCM Dielectric | -0.03272700Eh |
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 | -1393.22847031 | Eh |
| Nuclear Repulsion | 2457.96162449 | Eh |
| Electronic Energy | -3851.19009480 | Eh |
| One Electron Energy | -6795.04284368 | Eh |
| Two Electron Energy | 2943.85274888 | Eh |
| Potential Energy | -2780.97766022 | Eh |
| Kinetic Energy | 1387.74918991 | Eh |
| Virial Ratio | 2.00394832 | |
| Dispersion correction | -0.020872936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.35975 | -20.54846 | -0.18870 |
| y | -10.55591 | 9.23887 | -1.31704 |
| z | -16.67117 | 15.61544 | -1.05573 |
| μ [Debye] | 4.31713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22847031 | Eh |
| Final Single Point Energy | -1393.24934325 | |
| CPCM Dielectric | -0.032727 | Eh |
| Nuclear Repulsion | 2457.96162449 | Eh |
| Dispersion correction | -0.020872936 | Eh |
Report data
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