GENERAL INFO
| Title: | Fenpyroximate_E_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346296 |
| 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 | 1.340187 |
| O1 | C15 | 1.374489 |
| O2 | N7 | 1.367830 |
| O2 | C16 | 1.405312 |
| O3 | C27 | 1.327177 |
| O3 | H46 | 0.969290 |
| O4 | C27 | 1.208900 |
| N5 | C9 | 1.339705 |
| N5 | C12 | 1.443261 |
| N5 | N6 | 1.336586 |
| N6 | C10 | 1.314435 |
| N7 | C13 | 1.272323 |
| C8 | C9 | 1.387170 |
| C8 | C13 | 1.449245 |
| C8 | C10 | 1.418817 |
| C10 | C11 | 1.487099 |
| C11 | H28 | 1.091493 |
| C11 | H29 | 1.088949 |
| C11 | H30 | 1.091031 |
| C12 | H33 | 1.089720 |
| C12 | H31 | 1.085760 |
| C12 | H32 | 1.088015 |
| C13 | H34 | 1.085144 |
| C14 | C17 | 1.390863 |
| C14 | C18 | 1.393706 |
| C14 | C16 | 1.505026 |
| C15 | C23 | 1.386366 |
| C15 | C22 | 1.387741 |
| C16 | H36 | 1.095147 |
| C16 | H35 | 1.093263 |
| C17 | H37 | 1.080774 |
| C17 | C20 | 1.385129 |
| C18 | H38 | 1.084067 |
| C18 | C21 | 1.382227 |
| C19 | C27 | 1.479625 |
| C19 | C21 | 1.395585 |
| C19 | C20 | 1.391471 |
| C20 | H39 | 1.082263 |
| C21 | H40 | 1.081542 |
| C22 | H41 | 1.082941 |
| C22 | C24 | 1.386161 |
| C23 | H42 | 1.082975 |
| C23 | C25 | 1.389130 |
| C24 | C26 | 1.389123 |
| C24 | H43 | 1.082410 |
| C25 | H44 | 1.082464 |
| C25 | C26 | 1.387150 |
| C26 | H45 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03585555Eh |
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 | -1238.79211615 | Eh |
| Nuclear Repulsion | 2428.20079451 | Eh |
| Electronic Energy | -3666.99291065 | Eh |
| One Electron Energy | -6513.20055884 | Eh |
| Two Electron Energy | 2846.20764819 | Eh |
| Potential Energy | -2472.40688084 | Eh |
| Kinetic Energy | 1233.61476470 | Eh |
| Virial Ratio | 2.00419689 | |
| Dispersion correction | -0.025158022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.96979 | -10.93443 | 0.03536 |
| y | -3.29296 | 2.46730 | -0.82566 |
| z | -6.20023 | 4.78453 | -1.41570 |
| μ [Debye] | 4.16667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79211615 | Eh |
| Final Single Point Energy | -1238.81727417 | |
| CPCM Dielectric | -0.03585555 | Eh |
| Nuclear Repulsion | 2428.20079451 | Eh |
| Dispersion correction | -0.025158022 | Eh |
Report data
This HTML file
