GENERAL INFO
| Title: | Fenpyroximate_E_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346301 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.372644 |
| O1 | C9 | 1.336932 |
| O2 | N7 | 1.363551 |
| O2 | C16 | 1.412944 |
| O3 | C27 | 1.326429 |
| O3 | H46 | 0.969341 |
| O4 | C27 | 1.208638 |
| N5 | N6 | 1.338156 |
| N5 | C12 | 1.443401 |
| N5 | C9 | 1.338748 |
| N6 | C10 | 1.313069 |
| N7 | C13 | 1.272384 |
| C8 | C9 | 1.390902 |
| C8 | C13 | 1.446714 |
| C8 | C10 | 1.419611 |
| C10 | C11 | 1.486989 |
| C11 | H29 | 1.088874 |
| C11 | H28 | 1.090680 |
| C11 | H30 | 1.091581 |
| C12 | H31 | 1.087735 |
| C12 | H33 | 1.089607 |
| C12 | H32 | 1.085704 |
| C13 | H34 | 1.084882 |
| C14 | C18 | 1.392074 |
| C14 | C17 | 1.391676 |
| C14 | C16 | 1.499248 |
| C15 | C22 | 1.386211 |
| C15 | C23 | 1.388383 |
| C16 | H36 | 1.096635 |
| C16 | H35 | 1.094962 |
| C17 | H37 | 1.083257 |
| C17 | C20 | 1.382348 |
| C18 | H38 | 1.081887 |
| C18 | C21 | 1.384694 |
| C19 | C20 | 1.393296 |
| C19 | C21 | 1.393603 |
| C19 | C27 | 1.480660 |
| C20 | H39 | 1.081916 |
| C21 | H40 | 1.081407 |
| C22 | H41 | 1.081927 |
| C22 | C24 | 1.389749 |
| C23 | H42 | 1.082794 |
| C23 | C25 | 1.384907 |
| C24 | H43 | 1.082349 |
| C24 | C26 | 1.386523 |
| C25 | H44 | 1.082397 |
| C25 | C26 | 1.389223 |
| C26 | H45 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03540796Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79129346 | Eh |
| Nuclear Repulsion | 2461.72075398 | Eh |
| Electronic Energy | -3700.51204744 | Eh |
| One Electron Energy | -6580.13798838 | Eh |
| Two Electron Energy | 2879.62594094 | Eh |
| Potential Energy | -2472.42171724 | Eh |
| Kinetic Energy | 1233.63042378 | Eh |
| Virial Ratio | 2.00418348 | |
| Dispersion correction | -0.026012993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.89999 | -10.20348 | 0.69651 |
| y | -0.33410 | -0.15541 | -0.48951 |
| z | -3.77089 | 3.77460 | 0.00371 |
| μ [Debye] | 2.16391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79129346 | Eh |
| Final Single Point Energy | -1238.81730645 | |
| CPCM Dielectric | -0.03540796 | Eh |
| Nuclear Repulsion | 2461.72075398 | Eh |
| Dispersion correction | -0.026012993 | Eh |
Report data
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