GENERAL INFO
| Title: | pyrisoxazole_RR_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212801 |
| 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 | 1.733695 |
| O2 | C7 | 1.430670 |
| O2 | N3 | 1.407816 |
| N3 | C5 | 1.464430 |
| N3 | C11 | 1.452601 |
| N4 | C19 | 1.327615 |
| N4 | C13 | 1.325625 |
| C5 | C6 | 1.539672 |
| C5 | C9 | 1.524671 |
| C5 | C8 | 1.523843 |
| C6 | C7 | 1.531928 |
| C6 | H21 | 1.092134 |
| C6 | H22 | 1.088315 |
| C7 | C10 | 1.510455 |
| C7 | H23 | 1.095191 |
| C8 | C13 | 1.392953 |
| C8 | C12 | 1.389012 |
| C9 | H26 | 1.090920 |
| C9 | H24 | 1.090068 |
| C9 | H25 | 1.089716 |
| C10 | C15 | 1.393206 |
| C10 | C14 | 1.390174 |
| C11 | H28 | 1.096380 |
| C11 | H29 | 1.089025 |
| C11 | H27 | 1.088835 |
| C12 | C16 | 1.386566 |
| C12 | H30 | 1.081113 |
| C13 | H31 | 1.085883 |
| C14 | C17 | 1.388139 |
| C14 | H32 | 1.081194 |
| C15 | C18 | 1.385590 |
| C15 | H33 | 1.083506 |
| C16 | C19 | 1.384305 |
| C16 | H34 | 1.081765 |
| C17 | C20 | 1.384218 |
| C17 | H35 | 1.081713 |
| C18 | C20 | 1.386137 |
| C18 | H36 | 1.081641 |
| C19 | H37 | 1.084299 |
Solvation input
| CPCM Dielectric | -0.02123895Eh |
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 | -1264.89167344 | Eh |
| Nuclear Repulsion | 1629.70063605 | Eh |
| Electronic Energy | -2894.59230949 | Eh |
| One Electron Energy | -4964.61459325 | Eh |
| Two Electron Energy | 2070.02228376 | Eh |
| Potential Energy | -2525.53879508 | Eh |
| Kinetic Energy | 1260.64712164 | Eh |
| Virial Ratio | 2.00336696 | |
| Dispersion correction | -0.019107134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.39034 | -22.32075 | 0.06959 |
| y | 6.03461 | -5.46721 | 0.56740 |
| z | -7.63721 | 6.80711 | -0.83011 |
| μ [Debye] | 2.56188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89167344 | Eh |
| Final Single Point Energy | -1264.91078057 | |
| CPCM Dielectric | -0.02123895 | Eh |
| Nuclear Repulsion | 1629.70063605 | Eh |
| Dispersion correction | -0.019107134 | Eh |
Report data
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