GENERAL INFO
| Title: | Fenpyroximate_E_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346298 |
| 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 | 1.339760 |
| O1 | C15 | 1.375117 |
| O2 | N7 | 1.362727 |
| O2 | C16 | 1.419603 |
| O3 | C27 | 1.325948 |
| O3 | H46 | 0.969555 |
| O4 | C27 | 1.208627 |
| N5 | N6 | 1.336019 |
| N5 | C12 | 1.444116 |
| N5 | C9 | 1.339017 |
| N6 | C10 | 1.313183 |
| N7 | C13 | 1.272327 |
| C8 | C13 | 1.446062 |
| C8 | C10 | 1.421416 |
| C8 | C9 | 1.391242 |
| C10 | C11 | 1.487334 |
| C11 | H30 | 1.090893 |
| C11 | H28 | 1.088979 |
| C11 | H29 | 1.091204 |
| C12 | H32 | 1.089103 |
| C12 | H31 | 1.085568 |
| C12 | H33 | 1.088724 |
| C13 | H34 | 1.084817 |
| C14 | C16 | 1.498561 |
| C14 | C18 | 1.393267 |
| C14 | C17 | 1.389623 |
| C15 | C23 | 1.386285 |
| C15 | C22 | 1.387533 |
| C16 | H36 | 1.095470 |
| C16 | H35 | 1.093698 |
| C17 | H37 | 1.082935 |
| C17 | C20 | 1.384817 |
| C18 | C21 | 1.383283 |
| C18 | H38 | 1.083131 |
| C19 | C21 | 1.395430 |
| C19 | C20 | 1.391491 |
| C19 | C27 | 1.482249 |
| C20 | H39 | 1.081848 |
| C21 | H40 | 1.081328 |
| C22 | C24 | 1.385830 |
| C22 | H41 | 1.082455 |
| C23 | C25 | 1.389413 |
| C23 | H42 | 1.082327 |
| C24 | C26 | 1.388945 |
| C24 | H43 | 1.082432 |
| C25 | H44 | 1.082416 |
| C25 | C26 | 1.386810 |
| C26 | H45 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.03656315Eh |
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 | -1238.79093346 | Eh |
| Nuclear Repulsion | 2479.73952752 | Eh |
| Electronic Energy | -3718.53046098 | Eh |
| One Electron Energy | -6616.57944953 | Eh |
| Two Electron Energy | 2898.04898855 | Eh |
| Potential Energy | -2472.41452086 | Eh |
| Kinetic Energy | 1233.62358740 | Eh |
| Virial Ratio | 2.00418875 | |
| Dispersion correction | -0.026675713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.31867 | -9.94408 | 0.37458 |
| y | -0.34927 | -0.22487 | -0.57414 |
| z | -3.54275 | 3.86183 | 0.31908 |
| μ [Debye] | 1.92199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79093346 | Eh |
| Final Single Point Energy | -1238.81760917 | |
| CPCM Dielectric | -0.03656315 | Eh |
| Nuclear Repulsion | 2479.73952752 | Eh |
| Dispersion correction | -0.026675713 | Eh |
Report data
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