GENERAL INFO
| Title: | pyrisoxazole_RS_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212736 |
| 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 | 1.733934 |
| O2 | N3 | 1.424817 |
| O2 | C7 | 1.409660 |
| N3 | C5 | 1.474276 |
| N3 | C11 | 1.441914 |
| N4 | C19 | 1.329098 |
| N4 | C13 | 1.324076 |
| C5 | C6 | 1.543312 |
| C5 | C9 | 1.528513 |
| C5 | C8 | 1.516459 |
| C6 | C7 | 1.544247 |
| C6 | H21 | 1.089455 |
| C6 | H22 | 1.089335 |
| C7 | C10 | 1.509050 |
| C7 | H23 | 1.092988 |
| C8 | C13 | 1.396766 |
| C8 | C12 | 1.387814 |
| C9 | H25 | 1.090758 |
| C9 | H26 | 1.090678 |
| C9 | H24 | 1.089993 |
| C10 | C14 | 1.391508 |
| C10 | C15 | 1.390909 |
| C11 | H28 | 1.095435 |
| C11 | H27 | 1.090191 |
| C11 | H29 | 1.089826 |
| C12 | C16 | 1.388307 |
| C12 | H30 | 1.081695 |
| C13 | H31 | 1.084158 |
| C14 | C17 | 1.386130 |
| C14 | H32 | 1.083971 |
| C15 | C18 | 1.387605 |
| C15 | H33 | 1.081399 |
| C16 | C19 | 1.382437 |
| C16 | H34 | 1.081523 |
| C17 | C20 | 1.385619 |
| C17 | H35 | 1.081666 |
| C18 | C20 | 1.385332 |
| C18 | H36 | 1.081833 |
| C19 | H37 | 1.084242 |
Solvation input
| CPCM Dielectric | -0.02127743Eh |
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 | -1264.89080848 | Eh |
| Nuclear Repulsion | 1638.95815912 | Eh |
| Electronic Energy | -2903.84896760 | Eh |
| One Electron Energy | -4983.54028717 | Eh |
| Two Electron Energy | 2079.69131957 | Eh |
| Potential Energy | -2525.54030730 | Eh |
| Kinetic Energy | 1260.64949882 | Eh |
| Virial Ratio | 2.00336438 | |
| Dispersion correction | -0.019154622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.45277 | -27.06664 | 2.38613 |
| y | 7.66188 | -7.46621 | 0.19567 |
| z | 3.39282 | -2.00530 | 1.38752 |
| μ [Debye] | 7.03353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89080848 | Eh |
| Final Single Point Energy | -1264.9099631 | |
| CPCM Dielectric | -0.02127743 | Eh |
| Nuclear Repulsion | 1638.95815912 | Eh |
| Dispersion correction | -0.019154622 | Eh |
Report data
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