GENERAL INFO
| Title: | Fenpyroximate_E_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346302 |
| 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 | 1.335871 |
| O1 | C15 | 1.372965 |
| O2 | N7 | 1.363456 |
| O2 | C16 | 1.413063 |
| O3 | C27 | 1.326113 |
| O3 | H46 | 0.969600 |
| O4 | C27 | 1.208828 |
| N5 | C9 | 1.338821 |
| N5 | C12 | 1.443265 |
| N5 | N6 | 1.339570 |
| N6 | C10 | 1.312900 |
| N7 | C13 | 1.272068 |
| C8 | C9 | 1.389996 |
| C8 | C13 | 1.446374 |
| C8 | C10 | 1.418960 |
| C10 | C11 | 1.486773 |
| C11 | H29 | 1.090974 |
| C11 | H30 | 1.089000 |
| C11 | H28 | 1.091620 |
| C12 | H31 | 1.085694 |
| C12 | H32 | 1.089688 |
| C12 | H33 | 1.087929 |
| C13 | H34 | 1.085217 |
| C14 | C17 | 1.392622 |
| C14 | C18 | 1.391424 |
| C14 | C16 | 1.498575 |
| C15 | C22 | 1.386347 |
| C15 | C23 | 1.388215 |
| C16 | H35 | 1.094879 |
| C16 | H36 | 1.096829 |
| C17 | H37 | 1.081969 |
| C17 | C20 | 1.384196 |
| C18 | H38 | 1.083355 |
| C18 | C21 | 1.383562 |
| C19 | C27 | 1.481060 |
| C19 | C21 | 1.393949 |
| C19 | C20 | 1.392961 |
| C20 | H39 | 1.082063 |
| C21 | H40 | 1.081481 |
| C22 | H41 | 1.081998 |
| C22 | C24 | 1.390056 |
| C23 | H42 | 1.082770 |
| C23 | C25 | 1.385253 |
| C24 | H43 | 1.082425 |
| C24 | C26 | 1.386637 |
| C25 | H44 | 1.082410 |
| C25 | C26 | 1.389408 |
| C26 | H45 | 1.082300 |
Solvation input
| CPCM Dielectric | -0.03569566Eh |
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 | -1238.79141048 | Eh |
| Nuclear Repulsion | 2455.25385939 | Eh |
| Electronic Energy | -3694.04526988 | Eh |
| One Electron Energy | -6567.29209253 | Eh |
| Two Electron Energy | 2873.24682265 | Eh |
| Potential Energy | -2472.41387258 | Eh |
| Kinetic Energy | 1233.62246210 | Eh |
| Virial Ratio | 2.00419006 | |
| Dispersion correction | -0.025825076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.85633 | -10.14317 | -0.28684 |
| y | -0.36090 | -0.09384 | -0.45474 |
| z | -5.33796 | 3.88338 | -1.45457 |
| μ [Debye] | 3.94171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79141048 | Eh |
| Final Single Point Energy | -1238.81723556 | |
| CPCM Dielectric | -0.03569566 | Eh |
| Nuclear Repulsion | 2455.25385939 | Eh |
| Dispersion correction | -0.025825076 | Eh |
Report data
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