GENERAL INFO
| Title: | pyrisoxazole_RS_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434237 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H17ClN2O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C20 | 1.734045 |
| O2 | N3 | 1.424630 |
| O2 | C7 | 1.408166 |
| N3 | C11 | 1.441809 |
| N3 | C5 | 1.474506 |
| N4 | C13 | 1.330292 |
| N4 | C19 | 1.324108 |
| C5 | C6 | 1.544262 |
| C5 | C9 | 1.528456 |
| C5 | C8 | 1.516371 |
| C6 | H21 | 1.089561 |
| C6 | H22 | 1.089371 |
| C6 | C7 | 1.544064 |
| C7 | C10 | 1.509881 |
| C7 | H23 | 1.092982 |
| C8 | C13 | 1.389426 |
| C8 | C12 | 1.394339 |
| C9 | H26 | 1.089957 |
| C9 | H25 | 1.090816 |
| C9 | H24 | 1.090654 |
| C10 | C15 | 1.392187 |
| C10 | C14 | 1.390353 |
| C11 | H27 | 1.095322 |
| C11 | H29 | 1.090177 |
| C11 | H28 | 1.089971 |
| C12 | H30 | 1.082543 |
| C12 | C16 | 1.382123 |
| C13 | H31 | 1.083458 |
| C14 | C17 | 1.388128 |
| C14 | H32 | 1.081249 |
| C15 | C18 | 1.385721 |
| C15 | H33 | 1.084150 |
| C16 | H34 | 1.081660 |
| C16 | C19 | 1.387516 |
| C17 | H35 | 1.081875 |
| C17 | C20 | 1.384865 |
| C18 | H36 | 1.081751 |
| C18 | C20 | 1.386108 |
| C19 | H37 | 1.084422 |
Solvation input
| CPCM Dielectric | -0.01985151Eh |
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 | -1264.89106209 | Eh |
| Nuclear Repulsion | 1640.57619321 | Eh |
| Electronic Energy | -2905.46725530 | Eh |
| One Electron Energy | -4986.39931751 | Eh |
| Two Electron Energy | 2080.93206221 | Eh |
| Potential Energy | -2525.53980534 | Eh |
| Kinetic Energy | 1260.64874325 | Eh |
| Virial Ratio | 2.00336519 | |
| Dispersion correction | -0.019228518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.87456 | -25.33203 | 0.54253 |
| y | 6.72232 | -7.04881 | -0.32649 |
| z | 4.33598 | -3.87957 | 0.45641 |
| μ [Debye] | 1.98398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89106209 | Eh |
| Final Single Point Energy | -1264.91029061 | |
| CPCM Dielectric | -0.01985151 | Eh |
| Nuclear Repulsion | 1640.57619321 | Eh |
| Dispersion correction | -0.019228518 | Eh |
Report data
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