GENERAL INFO
| Title: | Fenpyroximate_E_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346313 |
| 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 | C15 | 1.374915 |
| O1 | C9 | 1.339062 |
| O2 | C16 | 1.417781 |
| O2 | N7 | 1.363511 |
| O3 | C27 | 1.326374 |
| O3 | H46 | 0.969577 |
| O4 | C27 | 1.208786 |
| N5 | C9 | 1.341161 |
| N5 | N6 | 1.337823 |
| N5 | C12 | 1.442914 |
| N6 | C10 | 1.312945 |
| N7 | C13 | 1.272228 |
| C8 | C13 | 1.447025 |
| C8 | C10 | 1.421028 |
| C8 | C9 | 1.388659 |
| C10 | C11 | 1.487063 |
| C11 | H30 | 1.089027 |
| C11 | H28 | 1.091300 |
| C11 | H29 | 1.090955 |
| C12 | H33 | 1.090102 |
| C12 | H31 | 1.087432 |
| C12 | H32 | 1.086514 |
| C13 | H34 | 1.085181 |
| C14 | C16 | 1.498988 |
| C14 | C18 | 1.393451 |
| C14 | C17 | 1.389827 |
| C15 | C23 | 1.386918 |
| C15 | C22 | 1.388185 |
| C16 | H35 | 1.095003 |
| C16 | H36 | 1.094797 |
| C17 | H37 | 1.083135 |
| C17 | C20 | 1.385283 |
| C18 | C21 | 1.382050 |
| C18 | H38 | 1.082842 |
| C19 | C21 | 1.395052 |
| C19 | C20 | 1.391097 |
| C19 | C27 | 1.480727 |
| C20 | H39 | 1.082031 |
| C21 | H40 | 1.081074 |
| C22 | C24 | 1.385306 |
| C22 | H41 | 1.082868 |
| C23 | H42 | 1.082999 |
| C23 | C25 | 1.389753 |
| C24 | C26 | 1.389474 |
| C24 | H43 | 1.082386 |
| C25 | H44 | 1.082378 |
| C25 | C26 | 1.386037 |
| C26 | H45 | 1.081867 |
Solvation input
| CPCM Dielectric | -0.03665407Eh |
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 | -1238.79076151 | Eh |
| Nuclear Repulsion | 2488.72429098 | Eh |
| Electronic Energy | -3727.51505248 | Eh |
| One Electron Energy | -6634.47775570 | Eh |
| Two Electron Energy | 2906.96270322 | Eh |
| Potential Energy | -2472.41602837 | Eh |
| Kinetic Energy | 1233.62526687 | Eh |
| Virial Ratio | 2.00418725 | |
| Dispersion correction | -0.027664537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.68368 | -9.29986 | 0.38382 |
| y | -3.18512 | 2.18813 | -0.99699 |
| z | 1.99063 | -1.62431 | 0.36632 |
| μ [Debye] | 2.87065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79076151 | Eh |
| Final Single Point Energy | -1238.81842604 | |
| CPCM Dielectric | -0.03665407 | Eh |
| Nuclear Repulsion | 2488.72429098 | Eh |
| Dispersion correction | -0.027664537 | Eh |
Report data
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