GENERAL INFO
| Title: | pyrisoxazole_RS_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434236 |
| 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 | 1.733864 |
| O2 | N3 | 1.424868 |
| O2 | C7 | 1.410385 |
| N3 | C11 | 1.442011 |
| N3 | C5 | 1.474044 |
| N4 | C13 | 1.324148 |
| N4 | C19 | 1.329005 |
| C5 | C9 | 1.528680 |
| C5 | C8 | 1.516426 |
| C5 | C6 | 1.542774 |
| C6 | H22 | 1.089494 |
| C6 | C7 | 1.543985 |
| C6 | H21 | 1.089460 |
| C7 | H23 | 1.093020 |
| C7 | C10 | 1.508726 |
| C8 | C12 | 1.387945 |
| C8 | C13 | 1.396691 |
| C9 | H25 | 1.089971 |
| C9 | H24 | 1.090589 |
| C9 | H26 | 1.090779 |
| C10 | C14 | 1.391206 |
| C10 | C15 | 1.391204 |
| C11 | H27 | 1.095415 |
| C11 | H29 | 1.090170 |
| C11 | H28 | 1.089812 |
| C12 | C16 | 1.388173 |
| C12 | H30 | 1.081625 |
| C13 | H31 | 1.084052 |
| C14 | H32 | 1.081524 |
| C14 | C17 | 1.387306 |
| C15 | H33 | 1.083931 |
| C15 | C18 | 1.386390 |
| C16 | H34 | 1.081514 |
| C16 | C19 | 1.382474 |
| C17 | C20 | 1.385581 |
| C17 | H35 | 1.081836 |
| C18 | H36 | 1.081664 |
| C18 | C20 | 1.385393 |
| C19 | H37 | 1.084228 |
Solvation input
| CPCM Dielectric | -0.02120282Eh |
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 | -1264.89079807 | Eh |
| Nuclear Repulsion | 1637.50322210 | Eh |
| Electronic Energy | -2902.39402017 | Eh |
| One Electron Energy | -4980.62320427 | Eh |
| Two Electron Energy | 2078.22918410 | Eh |
| Potential Energy | -2525.54111979 | Eh |
| Kinetic Energy | 1260.65032172 | Eh |
| Virial Ratio | 2.00336372 | |
| Dispersion correction | -0.019122105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.42017 | -27.05928 | 2.36088 |
| y | 7.78994 | -7.58492 | 0.20502 |
| z | 3.44202 | -2.03048 | 1.41154 |
| μ [Debye] | 7.01106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89079807 | Eh |
| Final Single Point Energy | -1264.90992018 | |
| CPCM Dielectric | -0.02120282 | Eh |
| Nuclear Repulsion | 1637.5032221 | Eh |
| Dispersion correction | -0.019122105 | Eh |
Report data
This HTML file
