GENERAL INFO
| Title: | pyrisoxazole_RS_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212752 |
| 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 | 1.735020 |
| O2 | C7 | 1.430573 |
| O2 | N3 | 1.416221 |
| N3 | C5 | 1.466730 |
| N3 | C11 | 1.450885 |
| N4 | C13 | 1.328141 |
| N4 | C19 | 1.325760 |
| C5 | C6 | 1.533661 |
| C5 | C8 | 1.524552 |
| C5 | C9 | 1.522742 |
| C6 | C7 | 1.526338 |
| C6 | H21 | 1.091554 |
| C6 | H22 | 1.087386 |
| C7 | C10 | 1.513566 |
| C7 | H23 | 1.095541 |
| C8 | C13 | 1.390674 |
| C8 | C12 | 1.389920 |
| C9 | H24 | 1.090970 |
| C9 | H26 | 1.090048 |
| C9 | H25 | 1.090040 |
| C10 | C14 | 1.391874 |
| C10 | C15 | 1.389485 |
| C11 | H29 | 1.097095 |
| C11 | H28 | 1.089311 |
| C11 | H27 | 1.089183 |
| C12 | C16 | 1.383401 |
| C12 | H30 | 1.082866 |
| C13 | H31 | 1.083059 |
| C14 | C17 | 1.385500 |
| C14 | H32 | 1.084061 |
| C15 | C18 | 1.386984 |
| C15 | H33 | 1.080314 |
| C16 | C19 | 1.385017 |
| C16 | H34 | 1.081498 |
| C17 | C20 | 1.385614 |
| C17 | H35 | 1.081682 |
| C18 | C20 | 1.383655 |
| C18 | H36 | 1.081753 |
| C19 | H37 | 1.084550 |
Solvation input
| CPCM Dielectric | -0.02295512Eh |
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 | -1264.88882577 | Eh |
| Nuclear Repulsion | 1730.64899267 | Eh |
| Electronic Energy | -2995.53781844 | Eh |
| One Electron Energy | -5167.01677566 | Eh |
| Two Electron Energy | 2171.47895722 | Eh |
| Potential Energy | -2525.55477627 | Eh |
| Kinetic Energy | 1260.66595050 | Eh |
| Virial Ratio | 2.00334972 | |
| Dispersion correction | -0.022435689 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.55380 | -27.01915 | 1.53465 |
| y | -1.33423 | 0.29865 | -1.03559 |
| z | 6.86069 | -4.45626 | 2.40443 |
| μ [Debye] | 7.71338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.88882577 | Eh |
| Final Single Point Energy | -1264.91126146 | |
| CPCM Dielectric | -0.02295512 | Eh |
| Nuclear Repulsion | 1730.64899267 | Eh |
| Dispersion correction | -0.022435689 | Eh |
Report data
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