GENERAL INFO
| Title: | Fenpyroximate_E_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346277 |
| 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 | 1.340843 |
| O1 | C15 | 1.380940 |
| O2 | N7 | 1.364642 |
| O2 | C16 | 1.421564 |
| O3 | C27 | 1.325247 |
| O3 | H46 | 0.969791 |
| O4 | C27 | 1.209034 |
| N5 | N6 | 1.339245 |
| N5 | C12 | 1.441665 |
| N5 | C9 | 1.336354 |
| N6 | C10 | 1.318340 |
| N7 | C13 | 1.270093 |
| C8 | C13 | 1.454771 |
| C8 | C10 | 1.415711 |
| C8 | C9 | 1.381639 |
| C10 | C11 | 1.486886 |
| C11 | H29 | 1.089537 |
| C11 | H28 | 1.090777 |
| C11 | H30 | 1.090543 |
| C12 | H33 | 1.089858 |
| C12 | H31 | 1.086741 |
| C12 | H32 | 1.086663 |
| C13 | H34 | 1.085649 |
| C14 | C16 | 1.503590 |
| C14 | C18 | 1.391455 |
| C14 | C17 | 1.393170 |
| C15 | C23 | 1.387467 |
| C15 | C22 | 1.385533 |
| C16 | H36 | 1.090393 |
| C16 | H35 | 1.093351 |
| C17 | H37 | 1.082229 |
| C17 | C20 | 1.382891 |
| C18 | H38 | 1.083395 |
| C18 | C21 | 1.385523 |
| C19 | C20 | 1.393061 |
| C19 | C21 | 1.392988 |
| C19 | C27 | 1.481511 |
| C20 | H39 | 1.081908 |
| C21 | H40 | 1.081560 |
| C22 | H41 | 1.082788 |
| C22 | C24 | 1.387907 |
| C23 | H42 | 1.082845 |
| C23 | C25 | 1.387040 |
| C24 | C26 | 1.388025 |
| C24 | H43 | 1.082282 |
| C25 | H44 | 1.081818 |
| C25 | C26 | 1.388135 |
| C26 | H45 | 1.082224 |
Solvation input
| CPCM Dielectric | -0.03602892Eh |
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 | -1238.78947199 | Eh |
| Nuclear Repulsion | 2463.01940105 | Eh |
| Electronic Energy | -3701.80887304 | Eh |
| One Electron Energy | -6583.20850270 | Eh |
| Two Electron Energy | 2881.39962967 | Eh |
| Potential Energy | -2472.42091340 | Eh |
| Kinetic Energy | 1233.63144141 | Eh |
| Virial Ratio | 2.00418118 | |
| Dispersion correction | -0.026331570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.08686 | -7.25938 | -0.17252 |
| y | 1.60302 | -2.18784 | -0.58482 |
| z | 3.60780 | -2.81686 | 0.79093 |
| μ [Debye] | 2.53843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.78947199 | Eh |
| Final Single Point Energy | -1238.81580356 | |
| CPCM Dielectric | -0.03602892 | Eh |
| Nuclear Repulsion | 2463.01940105 | Eh |
| Dispersion correction | -0.026331570 | Eh |
Report data
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