GENERAL INFO
| Title: | pyrisoxazole_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212798 |
| 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 | 1.733634 |
| O2 | C7 | 1.430722 |
| O2 | N3 | 1.405851 |
| N3 | C5 | 1.475717 |
| N3 | C11 | 1.456859 |
| N4 | C13 | 1.328463 |
| N4 | C19 | 1.324470 |
| C5 | C6 | 1.537953 |
| C5 | C9 | 1.532861 |
| C5 | C8 | 1.509430 |
| C6 | C7 | 1.538152 |
| C6 | H22 | 1.089913 |
| C6 | H21 | 1.089192 |
| C7 | C10 | 1.507298 |
| C7 | H23 | 1.096799 |
| C8 | C12 | 1.393758 |
| C8 | C13 | 1.389223 |
| C9 | H25 | 1.090372 |
| C9 | H24 | 1.090284 |
| C9 | H26 | 1.089510 |
| C10 | C14 | 1.393468 |
| C10 | C15 | 1.389751 |
| C11 | H29 | 1.096570 |
| C11 | H27 | 1.088934 |
| C11 | H28 | 1.087888 |
| C12 | C16 | 1.382810 |
| C12 | H30 | 1.083283 |
| C13 | H31 | 1.084206 |
| C14 | C17 | 1.384323 |
| C14 | H32 | 1.083724 |
| C15 | C18 | 1.389117 |
| C15 | H33 | 1.080963 |
| C16 | C19 | 1.387299 |
| C16 | H34 | 1.081408 |
| C17 | C20 | 1.386883 |
| C17 | H35 | 1.081618 |
| C18 | C20 | 1.383361 |
| C18 | H36 | 1.081669 |
| C19 | H37 | 1.084243 |
Solvation input
| CPCM Dielectric | -0.02170428Eh |
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 | -1264.89022217 | Eh |
| Nuclear Repulsion | 1620.58301355 | Eh |
| Electronic Energy | -2885.47323572 | Eh |
| One Electron Energy | -4946.25179343 | Eh |
| Two Electron Energy | 2060.77855771 | Eh |
| Potential Energy | -2525.53211158 | Eh |
| Kinetic Energy | 1260.64188941 | Eh |
| Virial Ratio | 2.00336998 | |
| Dispersion correction | -0.018982092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.67787 | -23.69862 | 0.97925 |
| y | 6.39615 | -6.03536 | 0.36079 |
| z | 2.62221 | -2.24521 | 0.37701 |
| μ [Debye] | 2.82040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89022217 | Eh |
| Final Single Point Energy | -1264.90920427 | |
| CPCM Dielectric | -0.02170428 | Eh |
| Nuclear Repulsion | 1620.58301355 | Eh |
| Dispersion correction | -0.018982092 | Eh |
Report data
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