GENERAL INFO
| Title: | pyrisoxazole_RS_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434232 |
| 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 | 1.734606 |
| O2 | C7 | 1.430975 |
| O2 | N3 | 1.414364 |
| N3 | C5 | 1.466235 |
| N3 | C11 | 1.451858 |
| N4 | C19 | 1.326954 |
| N4 | C13 | 1.324837 |
| C5 | C8 | 1.523479 |
| C5 | C9 | 1.523576 |
| C5 | C6 | 1.535064 |
| C6 | C7 | 1.528590 |
| C6 | H21 | 1.091055 |
| C6 | H22 | 1.087333 |
| C7 | H23 | 1.095793 |
| C7 | C10 | 1.511848 |
| C8 | C12 | 1.388154 |
| C8 | C13 | 1.391975 |
| C9 | H25 | 1.091021 |
| C9 | H26 | 1.089967 |
| C9 | H24 | 1.090019 |
| C10 | C14 | 1.392416 |
| C10 | C15 | 1.389180 |
| C11 | H29 | 1.096108 |
| C11 | H28 | 1.089056 |
| C11 | H27 | 1.088323 |
| C12 | H30 | 1.081379 |
| C12 | C16 | 1.385803 |
| C13 | H31 | 1.085344 |
| C14 | H32 | 1.084086 |
| C14 | C17 | 1.385190 |
| C15 | H33 | 1.080013 |
| C15 | C18 | 1.387317 |
| C16 | C19 | 1.384109 |
| C16 | H34 | 1.081735 |
| C17 | H35 | 1.081755 |
| C17 | C20 | 1.386279 |
| C18 | C20 | 1.383540 |
| C18 | H36 | 1.081774 |
| C19 | H37 | 1.084343 |
Solvation input
| CPCM Dielectric | -0.02215611Eh |
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 | -1264.88991633 | Eh |
| Nuclear Repulsion | 1718.40755069 | Eh |
| Electronic Energy | -2983.29746703 | Eh |
| One Electron Energy | -5142.67848060 | Eh |
| Two Electron Energy | 2159.38101357 | Eh |
| Potential Energy | -2525.55557255 | Eh |
| Kinetic Energy | 1260.66565622 | Eh |
| Virial Ratio | 2.00335082 | |
| Dispersion correction | -0.021796664 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.03462 | -27.78613 | 2.24849 |
| y | -0.47465 | -0.28922 | -0.76387 |
| z | 3.41210 | -2.95250 | 0.45959 |
| μ [Debye] | 6.14801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.88991633 | Eh |
| Final Single Point Energy | -1264.911713 | |
| CPCM Dielectric | -0.02215611 | Eh |
| Nuclear Repulsion | 1718.40755069 | Eh |
| Dispersion correction | -0.021796664 | Eh |
Report data
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