GENERAL INFO
| Title: | tetflupyrolimet_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/370272 |
| 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 | 1.336351 |
| F2 | C22 | 1.342150 |
| F3 | C22 | 1.339571 |
| F4 | C23 | 1.337653 |
| O5 | C12 | 1.224140 |
| O6 | C14 | 1.215375 |
| N7 | C11 | 1.446408 |
| N7 | C15 | 1.438407 |
| N7 | C12 | 1.335672 |
| N8 | C21 | 1.405318 |
| N8 | H36 | 1.012494 |
| N8 | C14 | 1.350222 |
| C9 | H28 | 1.088551 |
| C9 | C13 | 1.508528 |
| C9 | C11 | 1.537892 |
| C9 | C10 | 1.536334 |
| C10 | C12 | 1.521920 |
| C10 | C14 | 1.530648 |
| C10 | H29 | 1.095200 |
| C11 | H31 | 1.091355 |
| C11 | H30 | 1.093933 |
| C13 | C16 | 1.391511 |
| C13 | C17 | 1.391799 |
| C15 | H34 | 1.086817 |
| C15 | H32 | 1.090747 |
| C15 | H33 | 1.091780 |
| C16 | C18 | 1.390200 |
| C16 | H43 | 1.083931 |
| C17 | C19 | 1.386187 |
| C17 | H35 | 1.083329 |
| C18 | C20 | 1.388430 |
| C18 | C22 | 1.496223 |
| C19 | H37 | 1.081872 |
| C19 | C20 | 1.385540 |
| C20 | H38 | 1.081338 |
| C21 | C24 | 1.390303 |
| C21 | C23 | 1.389426 |
| C23 | C25 | 1.380057 |
| C24 | H39 | 1.082927 |
| C24 | C26 | 1.386248 |
| C25 | H40 | 1.082505 |
| C25 | C27 | 1.387483 |
| C26 | H41 | 1.081616 |
| C26 | C27 | 1.387738 |
| C27 | H42 | 1.081803 |
Solvation input
| CPCM Dielectric | -0.03616906Eh |
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 | -1393.22724629 | Eh |
| Nuclear Repulsion | 2471.22349390 | Eh |
| Electronic Energy | -3864.45074018 | Eh |
| One Electron Energy | -6822.02886315 | Eh |
| Two Electron Energy | 2957.57812297 | Eh |
| Potential Energy | -2780.98740187 | Eh |
| Kinetic Energy | 1387.76015558 | Eh |
| Virial Ratio | 2.00393951 | |
| Dispersion correction | -0.021199429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.75439 | -21.48316 | 0.27123 |
| y | -2.71699 | 2.38351 | -0.33348 |
| z | -7.67763 | 6.96480 | -0.71284 |
| μ [Debye] | 2.11583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1393.22724629 | Eh |
| Final Single Point Energy | -1393.24844572 | |
| CPCM Dielectric | -0.03616906 | Eh |
| Nuclear Repulsion | 2471.2234939 | Eh |
| Dispersion correction | -0.021199429 | Eh |
Report data
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