GENERAL INFO
| Title: | pyrisoxazole_RS_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212727 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C16H17ClN2O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C20 | 1.734749 |
| O2 | C7 | 1.431005 |
| O2 | N3 | 1.413310 |
| N3 | C5 | 1.466005 |
| N3 | C11 | 1.451906 |
| N4 | C19 | 1.326990 |
| N4 | C13 | 1.324837 |
| C5 | C6 | 1.535450 |
| C5 | C9 | 1.523707 |
| C5 | C8 | 1.523370 |
| C6 | C7 | 1.529107 |
| C6 | H21 | 1.091043 |
| C6 | H22 | 1.087414 |
| C7 | C10 | 1.511132 |
| C7 | H23 | 1.095844 |
| C8 | C13 | 1.391968 |
| C8 | C12 | 1.388209 |
| C9 | H25 | 1.090911 |
| C9 | H24 | 1.089954 |
| C9 | H26 | 1.089925 |
| C10 | C14 | 1.392463 |
| C10 | C15 | 1.389072 |
| C11 | H29 | 1.096323 |
| C11 | H28 | 1.089025 |
| C11 | H27 | 1.088456 |
| C12 | C16 | 1.385878 |
| C12 | H30 | 1.081350 |
| C13 | H31 | 1.085377 |
| C14 | C17 | 1.385056 |
| C14 | H32 | 1.084047 |
| C15 | C18 | 1.387483 |
| C15 | H33 | 1.079941 |
| C16 | C19 | 1.384130 |
| C16 | H34 | 1.081718 |
| C17 | C20 | 1.386344 |
| C17 | H35 | 1.081658 |
| C18 | C20 | 1.383467 |
| C18 | H36 | 1.081685 |
| C19 | H37 | 1.084350 |
Solvation input
| CPCM Dielectric | -0.02227964Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1264.89033627 | Eh |
| Nuclear Repulsion | 1713.95618699 | Eh |
| Electronic Energy | -2978.84652325 | Eh |
| One Electron Energy | -5133.74962075 | Eh |
| Two Electron Energy | 2154.90309750 | Eh |
| Potential Energy | -2525.55659477 | Eh |
| Kinetic Energy | 1260.66625850 | Eh |
| Virial Ratio | 2.00335067 | |
| Dispersion correction | -0.021587722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.07634 | -27.84412 | 2.23222 |
| y | -0.37389 | -0.41971 | -0.79361 |
| z | 3.43435 | -2.98085 | 0.45350 |
| μ [Debye] | 6.13109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89033627 | Eh |
| Final Single Point Energy | -1264.91192399 | |
| CPCM Dielectric | -0.02227964 | Eh |
| Nuclear Repulsion | 1713.95618699 | Eh |
| Dispersion correction | -0.021587722 | Eh |
Report data
This HTML file
