GENERAL INFO
| Title: | Fenpyroximate_E_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346309 |
| 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 | 1.337120 |
| O1 | C15 | 1.373028 |
| O2 | N7 | 1.364849 |
| O2 | C16 | 1.414970 |
| O3 | H46 | 0.968967 |
| O3 | C27 | 1.326829 |
| O4 | C27 | 1.208785 |
| N5 | N6 | 1.337946 |
| N5 | C9 | 1.337966 |
| N5 | C12 | 1.443168 |
| N6 | C10 | 1.313699 |
| N7 | C13 | 1.272892 |
| C8 | C13 | 1.446387 |
| C8 | C10 | 1.419386 |
| C8 | C9 | 1.389160 |
| C10 | C11 | 1.487386 |
| C11 | H29 | 1.091066 |
| C11 | H28 | 1.091602 |
| C11 | H30 | 1.089113 |
| C12 | H32 | 1.087646 |
| C12 | H31 | 1.089897 |
| C12 | H33 | 1.085822 |
| C13 | H34 | 1.085063 |
| C14 | C18 | 1.391739 |
| C14 | C16 | 1.506336 |
| C14 | C17 | 1.394387 |
| C15 | C22 | 1.388045 |
| C15 | C23 | 1.386485 |
| C16 | H35 | 1.094408 |
| C16 | H36 | 1.091379 |
| C17 | C20 | 1.382804 |
| C17 | H37 | 1.082019 |
| C18 | H38 | 1.083617 |
| C18 | C21 | 1.385135 |
| C19 | C20 | 1.393612 |
| C19 | C21 | 1.392772 |
| C19 | C27 | 1.480245 |
| C20 | H39 | 1.082169 |
| C21 | H40 | 1.081656 |
| C22 | H41 | 1.083296 |
| C22 | C24 | 1.385325 |
| C23 | H42 | 1.082299 |
| C23 | C25 | 1.389510 |
| C24 | H43 | 1.082306 |
| C24 | C26 | 1.389328 |
| C25 | C26 | 1.386474 |
| C25 | H44 | 1.082445 |
| C26 | H45 | 1.082173 |
Solvation input
| CPCM Dielectric | -0.03667234Eh |
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 | -1238.79063814 | Eh |
| Nuclear Repulsion | 2477.69950194 | Eh |
| Electronic Energy | -3716.49014008 | Eh |
| One Electron Energy | -6612.74926201 | Eh |
| Two Electron Energy | 2896.25912194 | Eh |
| Potential Energy | -2472.41735833 | Eh |
| Kinetic Energy | 1233.62672019 | Eh |
| Virial Ratio | 2.00418596 | |
| Dispersion correction | -0.027295631 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.65458 | -9.65069 | 0.00389 |
| y | -1.09963 | 0.16948 | -0.93014 |
| z | -0.62381 | 1.58109 | 0.95728 |
| μ [Debye] | 3.39268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79063814 | Eh |
| Final Single Point Energy | -1238.81793377 | |
| CPCM Dielectric | -0.03667234 | Eh |
| Nuclear Repulsion | 2477.69950194 | Eh |
| Dispersion correction | -0.027295631 | Eh |
Report data
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