GENERAL INFO
| Title: | pyrisoxazole_RS_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212743 |
| 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 | 1.733614 |
| O2 | N3 | 1.420709 |
| O2 | C7 | 1.406436 |
| N3 | C5 | 1.475496 |
| N3 | C11 | 1.440723 |
| N4 | C13 | 1.330807 |
| N4 | C19 | 1.323698 |
| C5 | C6 | 1.547971 |
| C5 | C9 | 1.527594 |
| C5 | C8 | 1.516476 |
| C6 | C7 | 1.543190 |
| C6 | H21 | 1.090033 |
| C6 | H22 | 1.089232 |
| C7 | C10 | 1.511098 |
| C7 | H23 | 1.092840 |
| C8 | C12 | 1.394563 |
| C8 | C13 | 1.388620 |
| C9 | H24 | 1.091065 |
| C9 | H26 | 1.090738 |
| C9 | H25 | 1.090301 |
| C10 | C14 | 1.392479 |
| C10 | C15 | 1.389418 |
| C11 | H27 | 1.095703 |
| C11 | H29 | 1.090406 |
| C11 | H28 | 1.089879 |
| C12 | C16 | 1.381747 |
| C12 | H30 | 1.082636 |
| C13 | H31 | 1.083573 |
| C14 | C17 | 1.385302 |
| C14 | H32 | 1.084036 |
| C15 | C18 | 1.388627 |
| C15 | H33 | 1.080963 |
| C16 | C19 | 1.387910 |
| C16 | H34 | 1.081616 |
| C17 | C20 | 1.386070 |
| C17 | H35 | 1.081728 |
| C18 | C20 | 1.384360 |
| C18 | H36 | 1.081744 |
| C19 | H37 | 1.084469 |
Solvation input
| CPCM Dielectric | -0.01970736Eh |
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 | -1264.89068075 | Eh |
| Nuclear Repulsion | 1652.07114950 | Eh |
| Electronic Energy | -2916.96183025 | Eh |
| One Electron Energy | -5009.39579821 | Eh |
| Two Electron Energy | 2092.43396796 | Eh |
| Potential Energy | -2525.54834835 | Eh |
| Kinetic Energy | 1260.65766760 | Eh |
| Virial Ratio | 2.00335778 | |
| Dispersion correction | -0.019534494 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.78240 | -25.21198 | 0.57043 |
| y | 5.72238 | -6.18708 | -0.46470 |
| z | 4.77102 | -4.26052 | 0.51050 |
| μ [Debye] | 2.27621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89068075 | Eh |
| Final Single Point Energy | -1264.91021524 | |
| CPCM Dielectric | -0.01970736 | Eh |
| Nuclear Repulsion | 1652.0711495 | Eh |
| Dispersion correction | -0.019534494 | Eh |
Report data
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