GENERAL INFO
| Title: | tetflupyrolimet_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370268 |
| 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 | 1.342294 |
| F2 | C22 | 1.339463 |
| F3 | C22 | 1.336008 |
| F4 | C23 | 1.337740 |
| O5 | C12 | 1.221642 |
| O6 | C14 | 1.215432 |
| N7 | C15 | 1.438494 |
| N7 | C11 | 1.446595 |
| N7 | C12 | 1.338385 |
| N8 | H36 | 1.010682 |
| N8 | C21 | 1.406208 |
| N8 | C14 | 1.350974 |
| C9 | C13 | 1.507587 |
| C9 | C11 | 1.539596 |
| C9 | H28 | 1.088769 |
| C9 | C10 | 1.527672 |
| C10 | C12 | 1.526259 |
| C10 | H29 | 1.094674 |
| C10 | C14 | 1.528420 |
| C11 | H30 | 1.094127 |
| C11 | H31 | 1.090962 |
| C13 | C17 | 1.393523 |
| C13 | C16 | 1.389458 |
| C15 | H33 | 1.091870 |
| C15 | H34 | 1.086988 |
| C15 | H32 | 1.090746 |
| C16 | C18 | 1.389210 |
| C16 | H43 | 1.083863 |
| C17 | H35 | 1.083094 |
| C17 | C19 | 1.386425 |
| C18 | C20 | 1.387873 |
| C18 | C22 | 1.496146 |
| C19 | H37 | 1.082014 |
| C19 | C20 | 1.386661 |
| C20 | H38 | 1.081565 |
| C21 | C23 | 1.389384 |
| C21 | C24 | 1.389900 |
| C23 | C25 | 1.379791 |
| C24 | H39 | 1.082861 |
| C24 | C26 | 1.386633 |
| C25 | H40 | 1.082468 |
| C25 | C27 | 1.387370 |
| C26 | C27 | 1.387573 |
| C26 | H41 | 1.081658 |
| C27 | H42 | 1.081812 |
Solvation input
| CPCM Dielectric | -0.03762439Eh |
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 | -1393.22656160 | Eh |
| Nuclear Repulsion | 2445.70541669 | Eh |
| Electronic Energy | -3838.93197829 | Eh |
| One Electron Energy | -6770.98593014 | Eh |
| Two Electron Energy | 2932.05395185 | Eh |
| Potential Energy | -2780.99019588 | Eh |
| Kinetic Energy | 1387.76363428 | Eh |
| Virial Ratio | 2.00393650 | |
| Dispersion correction | -0.021099034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.80795 | -23.43264 | 0.37530 |
| y | 14.32537 | -13.10806 | 1.21731 |
| z | -10.11883 | 9.77325 | -0.34558 |
| μ [Debye] | 3.35491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.2265616 | Eh |
| Final Single Point Energy | -1393.24766063 | |
| CPCM Dielectric | -0.03762439 | Eh |
| Nuclear Repulsion | 2445.70541669 | Eh |
| Dispersion correction | -0.021099034 | Eh |
Report data
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