GENERAL INFO
| Title: | tetflupyrolimet_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370269 |
| 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 | 1.338934 |
| F2 | C22 | 1.342539 |
| F3 | C22 | 1.336888 |
| F4 | C23 | 1.338153 |
| O5 | C12 | 1.223690 |
| O6 | C14 | 1.215148 |
| N7 | C11 | 1.446372 |
| N7 | C12 | 1.336765 |
| N7 | C15 | 1.438862 |
| N8 | H36 | 1.011983 |
| N8 | C14 | 1.350030 |
| N8 | C21 | 1.406169 |
| C9 | C11 | 1.539994 |
| C9 | C13 | 1.507654 |
| C9 | H28 | 1.088406 |
| C9 | C10 | 1.532861 |
| C10 | H29 | 1.095496 |
| C10 | C12 | 1.522923 |
| C10 | C14 | 1.530587 |
| C11 | H31 | 1.090966 |
| C11 | H30 | 1.094107 |
| C13 | C17 | 1.394474 |
| C13 | C16 | 1.389588 |
| C15 | H33 | 1.086992 |
| C15 | H32 | 1.091965 |
| C15 | H34 | 1.090427 |
| C16 | C18 | 1.390902 |
| C16 | H43 | 1.083620 |
| C17 | H35 | 1.083294 |
| C17 | C19 | 1.385303 |
| C18 | C22 | 1.497388 |
| C18 | C20 | 1.387688 |
| C19 | H37 | 1.081994 |
| C19 | C20 | 1.387114 |
| C20 | H38 | 1.081625 |
| C21 | C23 | 1.389477 |
| C21 | C24 | 1.389738 |
| C23 | C25 | 1.379933 |
| C24 | H39 | 1.082857 |
| C24 | C26 | 1.386538 |
| C25 | H40 | 1.082442 |
| C25 | C27 | 1.387607 |
| C26 | C27 | 1.387427 |
| C26 | H41 | 1.081659 |
| C27 | H42 | 1.081826 |
Solvation input
| CPCM Dielectric | -0.03666325Eh |
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 | -1393.22731441 | Eh |
| Nuclear Repulsion | 2444.41547933 | Eh |
| Electronic Energy | -3837.64279374 | Eh |
| One Electron Energy | -6768.41729974 | Eh |
| Two Electron Energy | 2930.77450600 | Eh |
| Potential Energy | -2780.98072234 | Eh |
| Kinetic Energy | 1387.75340793 | Eh |
| Virial Ratio | 2.00394444 | |
| Dispersion correction | -0.020981639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.05358 | -22.68309 | 0.37048 |
| y | 15.77736 | -14.48730 | 1.29007 |
| z | -13.96141 | 12.82625 | -1.13516 |
| μ [Debye] | 4.46815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22731441 | Eh |
| Final Single Point Energy | -1393.24829605 | |
| CPCM Dielectric | -0.03666325 | Eh |
| Nuclear Repulsion | 2444.41547933 | Eh |
| Dispersion correction | -0.020981639 | Eh |
Report data
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