GENERAL INFO
| Title: | Fenpyroximate_E_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346276 |
| 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 | 1.340615 |
| O1 | C15 | 1.380563 |
| O2 | N7 | 1.364177 |
| O2 | C16 | 1.421867 |
| O3 | C27 | 1.326356 |
| O3 | H46 | 0.969754 |
| O4 | C27 | 1.208259 |
| N5 | C9 | 1.336476 |
| N5 | C12 | 1.441836 |
| N5 | N6 | 1.339294 |
| N6 | C10 | 1.318340 |
| N7 | C13 | 1.270125 |
| C8 | C13 | 1.455406 |
| C8 | C10 | 1.415263 |
| C8 | C9 | 1.381067 |
| C10 | C11 | 1.486504 |
| C11 | H29 | 1.088948 |
| C11 | H30 | 1.090299 |
| C11 | H28 | 1.089978 |
| C12 | H32 | 1.086601 |
| C12 | H33 | 1.089889 |
| C12 | H31 | 1.086624 |
| C13 | H34 | 1.085831 |
| C14 | C16 | 1.504329 |
| C14 | C17 | 1.392741 |
| C14 | C18 | 1.392152 |
| C15 | C23 | 1.387417 |
| C15 | C22 | 1.385484 |
| C16 | H35 | 1.090353 |
| C16 | H36 | 1.093243 |
| C17 | C20 | 1.384637 |
| C17 | H37 | 1.082117 |
| C18 | C21 | 1.384536 |
| C18 | H38 | 1.083384 |
| C19 | C20 | 1.393705 |
| C19 | C21 | 1.392602 |
| C19 | C27 | 1.482304 |
| C20 | H39 | 1.081355 |
| C21 | H40 | 1.082003 |
| C22 | H41 | 1.082792 |
| C22 | C24 | 1.387975 |
| C23 | H42 | 1.082741 |
| C23 | C25 | 1.386906 |
| C24 | C26 | 1.388001 |
| C24 | H43 | 1.082310 |
| C25 | C26 | 1.388124 |
| C25 | H44 | 1.081960 |
| C26 | H45 | 1.082270 |
Solvation input
| CPCM Dielectric | -0.03634487Eh |
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 | -1238.78933927 | Eh |
| Nuclear Repulsion | 2460.17250656 | Eh |
| Electronic Energy | -3698.96184583 | Eh |
| One Electron Energy | -6577.30380962 | Eh |
| Two Electron Energy | 2878.34196380 | Eh |
| Potential Energy | -2472.41854907 | Eh |
| Kinetic Energy | 1233.62920980 | Eh |
| Virial Ratio | 2.00418289 | |
| Dispersion correction | -0.026336584 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.40589 | -7.47991 | -0.07403 |
| y | 2.29484 | -3.22109 | -0.92624 |
| z | -0.46621 | 1.07638 | 0.61017 |
| μ [Debye] | 2.82553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.78933927 | Eh |
| Final Single Point Energy | -1238.81567585 | |
| CPCM Dielectric | -0.03634487 | Eh |
| Nuclear Repulsion | 2460.17250656 | Eh |
| Dispersion correction | -0.026336584 | Eh |
Report data
This HTML file
