GENERAL INFO
| Title: | Fenpyroximate_E_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346287 |
| 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 | 1.336830 |
| O1 | C15 | 1.374005 |
| O2 | C16 | 1.408296 |
| O2 | N7 | 1.368132 |
| O3 | H46 | 0.969753 |
| O3 | C27 | 1.326762 |
| O4 | C27 | 1.208838 |
| N5 | C9 | 1.338287 |
| N5 | N6 | 1.339985 |
| N5 | C12 | 1.443259 |
| N6 | C10 | 1.313403 |
| N7 | C13 | 1.271987 |
| C8 | C9 | 1.388787 |
| C8 | C10 | 1.418613 |
| C8 | C13 | 1.447385 |
| C10 | C11 | 1.486824 |
| C11 | H28 | 1.090783 |
| C11 | H30 | 1.089082 |
| C11 | H29 | 1.091638 |
| C12 | H31 | 1.085776 |
| C12 | H32 | 1.087944 |
| C12 | H33 | 1.089750 |
| C13 | H34 | 1.085332 |
| C14 | C16 | 1.504464 |
| C14 | C17 | 1.391868 |
| C14 | C18 | 1.391580 |
| C15 | C23 | 1.386167 |
| C15 | C22 | 1.388477 |
| C16 | H35 | 1.094410 |
| C16 | H36 | 1.092986 |
| C17 | H37 | 1.083631 |
| C17 | C20 | 1.382934 |
| C18 | H38 | 1.082381 |
| C18 | C21 | 1.384679 |
| C19 | C20 | 1.393410 |
| C19 | C21 | 1.393827 |
| C19 | C27 | 1.480852 |
| C20 | H39 | 1.081970 |
| C21 | H40 | 1.081519 |
| C22 | C24 | 1.385206 |
| C22 | H41 | 1.082942 |
| C23 | H42 | 1.082136 |
| C23 | C25 | 1.389699 |
| C24 | H43 | 1.082377 |
| C24 | C26 | 1.389676 |
| C25 | C26 | 1.386318 |
| C25 | H44 | 1.082428 |
| C26 | H45 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.03753454Eh |
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 | -1238.79296649 | Eh |
| Nuclear Repulsion | 2367.56300083 | Eh |
| Electronic Energy | -3606.35596732 | Eh |
| One Electron Energy | -6392.02435058 | Eh |
| Two Electron Energy | 2785.66838326 | Eh |
| Potential Energy | -2472.40869142 | Eh |
| Kinetic Energy | 1233.61572493 | Eh |
| Virial Ratio | 2.00419680 | |
| Dispersion correction | -0.022788010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.00021 | -10.60258 | 1.39763 |
| y | -3.03931 | 1.96439 | -1.07492 |
| z | 3.00544 | -2.97940 | 0.02604 |
| μ [Debye] | 4.48215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79296649 | Eh |
| Final Single Point Energy | -1238.8157545 | |
| CPCM Dielectric | -0.03753454 | Eh |
| Nuclear Repulsion | 2367.56300083 | Eh |
| Dispersion correction | -0.022788010 | Eh |
Report data
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