GENERAL INFO
| Title: | pyrisoxazole_RS_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434233 |
| 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 | 1.734158 |
| O2 | N3 | 1.424770 |
| O2 | C7 | 1.407228 |
| N3 | C5 | 1.475247 |
| N3 | C11 | 1.441738 |
| N4 | C13 | 1.323968 |
| N4 | C19 | 1.329223 |
| C5 | C8 | 1.516936 |
| C5 | C9 | 1.528395 |
| C5 | C6 | 1.546010 |
| C6 | H21 | 1.089563 |
| C6 | H22 | 1.089005 |
| C6 | C7 | 1.544324 |
| C7 | H23 | 1.092876 |
| C7 | C10 | 1.510342 |
| C8 | C12 | 1.387758 |
| C8 | C13 | 1.396756 |
| C9 | H26 | 1.090716 |
| C9 | H24 | 1.090178 |
| C9 | H25 | 1.090759 |
| C10 | C14 | 1.390145 |
| C10 | C15 | 1.392446 |
| C11 | H28 | 1.095429 |
| C11 | H27 | 1.090180 |
| C11 | H29 | 1.089858 |
| C12 | H30 | 1.081682 |
| C12 | C16 | 1.388323 |
| C13 | H31 | 1.084390 |
| C14 | H32 | 1.081035 |
| C14 | C17 | 1.388437 |
| C15 | H33 | 1.084166 |
| C15 | C18 | 1.385449 |
| C16 | H34 | 1.081531 |
| C16 | C19 | 1.382335 |
| C17 | C20 | 1.384627 |
| C17 | H35 | 1.081903 |
| C18 | H36 | 1.081699 |
| C18 | C20 | 1.386184 |
| C19 | H37 | 1.084238 |
Solvation input
| CPCM Dielectric | -0.02121310Eh |
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 | -1264.89052538 | Eh |
| Nuclear Repulsion | 1644.66648755 | Eh |
| Electronic Energy | -2909.55701293 | Eh |
| One Electron Energy | -4995.01361379 | Eh |
| Two Electron Energy | 2085.45660086 | Eh |
| Potential Energy | -2525.53667938 | Eh |
| Kinetic Energy | 1260.64615400 | Eh |
| Virial Ratio | 2.00336682 | |
| Dispersion correction | -0.019291692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.54363 | -27.10965 | 2.43399 |
| y | 7.31303 | -7.09912 | 0.21392 |
| z | 3.28581 | -1.97119 | 1.31462 |
| μ [Debye] | 7.05242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89052538 | Eh |
| Final Single Point Energy | -1264.90981707 | |
| CPCM Dielectric | -0.0212131 | Eh |
| Nuclear Repulsion | 1644.66648755 | Eh |
| Dispersion correction | -0.019291692 | Eh |
Report data
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