GENERAL INFO
| Title: | Fenpyroximate_E_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346291 |
| 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 | 1.339882 |
| O1 | C15 | 1.373922 |
| O2 | N7 | 1.368053 |
| O2 | C16 | 1.405895 |
| O3 | C27 | 1.327187 |
| O3 | H46 | 0.969571 |
| O4 | C27 | 1.208952 |
| N5 | C9 | 1.339694 |
| N5 | C12 | 1.443584 |
| N5 | N6 | 1.336763 |
| N6 | C10 | 1.314311 |
| N7 | C13 | 1.272239 |
| C8 | C9 | 1.387771 |
| C8 | C13 | 1.448337 |
| C8 | C10 | 1.419126 |
| C10 | C11 | 1.486779 |
| C11 | H28 | 1.088980 |
| C11 | H30 | 1.091465 |
| C11 | H29 | 1.090926 |
| C12 | H32 | 1.085813 |
| C12 | H31 | 1.089693 |
| C12 | H33 | 1.088105 |
| C13 | H34 | 1.085127 |
| C14 | C16 | 1.504758 |
| C14 | C18 | 1.393811 |
| C14 | C17 | 1.390637 |
| C15 | C22 | 1.386393 |
| C15 | C23 | 1.387726 |
| C16 | H36 | 1.095111 |
| C16 | H35 | 1.093360 |
| C17 | H37 | 1.081029 |
| C17 | C20 | 1.386119 |
| C18 | H38 | 1.083877 |
| C18 | C21 | 1.381419 |
| C19 | C27 | 1.480127 |
| C19 | C21 | 1.394548 |
| C19 | C20 | 1.392441 |
| C20 | H39 | 1.081546 |
| C21 | H40 | 1.082020 |
| C22 | H41 | 1.082908 |
| C22 | C24 | 1.389282 |
| C23 | H42 | 1.082882 |
| C23 | C25 | 1.385909 |
| C24 | H43 | 1.082460 |
| C24 | C26 | 1.387040 |
| C25 | C26 | 1.389134 |
| C25 | H44 | 1.082374 |
| C26 | H45 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03600781Eh |
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 | -1238.79240269 | Eh |
| Nuclear Repulsion | 2416.82344911 | Eh |
| Electronic Energy | -3655.61585180 | Eh |
| One Electron Energy | -6490.27696265 | Eh |
| Two Electron Energy | 2834.66111086 | Eh |
| Potential Energy | -2472.40311680 | Eh |
| Kinetic Energy | 1233.61071411 | Eh |
| Virial Ratio | 2.00420042 | |
| Dispersion correction | -0.024706005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.31783 | -11.12983 | 1.18800 |
| y | -4.14978 | 2.88234 | -1.26744 |
| z | -4.32841 | 4.34432 | 0.01590 |
| μ [Debye] | 4.41571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79240269 | Eh |
| Final Single Point Energy | -1238.81710869 | |
| CPCM Dielectric | -0.03600781 | Eh |
| Nuclear Repulsion | 2416.82344911 | Eh |
| Dispersion correction | -0.024706005 | Eh |
Report data
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