GENERAL INFO
| Title: | Fenpyroximate_E_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346293 |
| 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 | C9 | 1.339747 |
| O1 | C15 | 1.373564 |
| O2 | N7 | 1.367533 |
| O2 | C16 | 1.405392 |
| O3 | C27 | 1.326669 |
| O3 | H46 | 0.969564 |
| O4 | C27 | 1.209130 |
| N5 | C9 | 1.339590 |
| N5 | C12 | 1.443438 |
| N5 | N6 | 1.337179 |
| N6 | C10 | 1.314445 |
| N7 | C13 | 1.272485 |
| C8 | C9 | 1.387599 |
| C8 | C13 | 1.448318 |
| C8 | C10 | 1.418863 |
| C10 | C11 | 1.486576 |
| C11 | H28 | 1.089026 |
| C11 | H29 | 1.091376 |
| C11 | H30 | 1.090917 |
| C12 | H31 | 1.085780 |
| C12 | H32 | 1.089826 |
| C12 | H33 | 1.087906 |
| C13 | H34 | 1.085107 |
| C14 | C16 | 1.504758 |
| C14 | C18 | 1.390567 |
| C14 | C17 | 1.393861 |
| C15 | C22 | 1.386401 |
| C15 | C23 | 1.387501 |
| C16 | H36 | 1.093382 |
| C16 | H35 | 1.095222 |
| C17 | H37 | 1.083887 |
| C17 | C20 | 1.381459 |
| C18 | H38 | 1.081137 |
| C18 | C21 | 1.386423 |
| C19 | C20 | 1.394467 |
| C19 | C27 | 1.480188 |
| C19 | C21 | 1.392328 |
| C20 | H39 | 1.082070 |
| C21 | H40 | 1.081518 |
| C22 | H41 | 1.082980 |
| C22 | C24 | 1.389068 |
| C23 | C25 | 1.385962 |
| C23 | H42 | 1.082942 |
| C24 | H43 | 1.082401 |
| C24 | C26 | 1.387043 |
| C25 | C26 | 1.389030 |
| C25 | H44 | 1.082397 |
| C26 | H45 | 1.081914 |
Solvation input
| CPCM Dielectric | -0.03597960Eh |
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 | -1238.79248655 | Eh |
| Nuclear Repulsion | 2418.79672192 | Eh |
| Electronic Energy | -3657.58920848 | Eh |
| One Electron Energy | -6494.21768808 | Eh |
| Two Electron Energy | 2836.62847960 | Eh |
| Potential Energy | -2472.40932382 | Eh |
| Kinetic Energy | 1233.61683727 | Eh |
| Virial Ratio | 2.00419551 | |
| Dispersion correction | -0.024857021 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.44572 | -11.27572 | 1.17000 |
| y | -4.78393 | 3.54890 | -1.23503 |
| z | 3.60861 | -3.78641 | -0.17779 |
| μ [Debye] | 4.34774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79248655 | Eh |
| Final Single Point Energy | -1238.81734357 | |
| CPCM Dielectric | -0.0359796 | Eh |
| Nuclear Repulsion | 2418.79672192 | Eh |
| Dispersion correction | -0.024857021 | Eh |
Report data
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