GENERAL INFO
| Title: | pyrisoxazole_RR_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212799 |
| 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 | 1.733678 |
| O2 | N3 | 1.421772 |
| O2 | C7 | 1.411839 |
| N3 | C5 | 1.473115 |
| N3 | C11 | 1.442061 |
| N4 | C19 | 1.328534 |
| N4 | C13 | 1.324950 |
| C5 | C6 | 1.538087 |
| C5 | C9 | 1.529783 |
| C5 | C8 | 1.515869 |
| C6 | C7 | 1.543761 |
| C6 | H22 | 1.089579 |
| C6 | H21 | 1.089562 |
| C7 | C10 | 1.506180 |
| C7 | H23 | 1.097525 |
| C8 | C13 | 1.396370 |
| C8 | C12 | 1.388757 |
| C9 | H25 | 1.090768 |
| C9 | H26 | 1.090006 |
| C9 | H24 | 1.089830 |
| C10 | C14 | 1.393195 |
| C10 | C15 | 1.389592 |
| C11 | H29 | 1.095390 |
| C11 | H28 | 1.090117 |
| C11 | H27 | 1.089722 |
| C12 | C16 | 1.387351 |
| C12 | H30 | 1.081482 |
| C13 | H31 | 1.083586 |
| C14 | C17 | 1.384318 |
| C14 | H32 | 1.083876 |
| C15 | C18 | 1.389153 |
| C15 | H33 | 1.081102 |
| C16 | C19 | 1.382744 |
| C16 | H34 | 1.081508 |
| C17 | C20 | 1.387038 |
| C17 | H35 | 1.081587 |
| C18 | C20 | 1.383265 |
| C18 | H36 | 1.081724 |
| C19 | H37 | 1.084247 |
Solvation input
| CPCM Dielectric | -0.02045844Eh |
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 | -1264.89060446 | Eh |
| Nuclear Repulsion | 1615.57074966 | Eh |
| Electronic Energy | -2880.46135411 | Eh |
| One Electron Energy | -4936.33475515 | Eh |
| Two Electron Energy | 2055.87340104 | Eh |
| Potential Energy | -2525.54196343 | Eh |
| Kinetic Energy | 1260.65135897 | Eh |
| Virial Ratio | 2.00336274 | |
| Dispersion correction | -0.018775059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.87135 | -23.36977 | 0.50158 |
| y | 3.94838 | -4.86638 | -0.91801 |
| z | -4.14140 | 3.10806 | -1.03334 |
| μ [Debye] | 3.73748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89060446 | Eh |
| Final Single Point Energy | -1264.90937951 | |
| CPCM Dielectric | -0.02045844 | Eh |
| Nuclear Repulsion | 1615.57074966 | Eh |
| Dispersion correction | -0.018775059 | Eh |
Report data
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