GENERAL INFO
| Title: | pyrisoxazole_RS_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434240 |
| 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 | 1.734612 |
| O2 | N3 | 1.424256 |
| O2 | C7 | 1.404994 |
| N3 | C11 | 1.441170 |
| N3 | C5 | 1.476403 |
| N4 | C19 | 1.324185 |
| N4 | C13 | 1.330032 |
| C5 | C9 | 1.528366 |
| C5 | C8 | 1.516944 |
| C5 | C6 | 1.549578 |
| C6 | H21 | 1.089746 |
| C6 | H22 | 1.088849 |
| C6 | C7 | 1.542462 |
| C7 | C10 | 1.511771 |
| C7 | H23 | 1.092958 |
| C8 | C13 | 1.389577 |
| C8 | C12 | 1.394206 |
| C9 | H26 | 1.090135 |
| C9 | H24 | 1.090615 |
| C9 | H25 | 1.090755 |
| C10 | C14 | 1.389447 |
| C10 | C15 | 1.392995 |
| C11 | H27 | 1.095498 |
| C11 | H29 | 1.090266 |
| C11 | H28 | 1.089838 |
| C12 | C16 | 1.382433 |
| C12 | H30 | 1.082601 |
| C13 | H31 | 1.083404 |
| C14 | H32 | 1.080915 |
| C14 | C17 | 1.388828 |
| C15 | H33 | 1.084271 |
| C15 | C18 | 1.385079 |
| C16 | C19 | 1.387388 |
| C16 | H34 | 1.081660 |
| C17 | C20 | 1.384087 |
| C17 | H35 | 1.081921 |
| C18 | H36 | 1.081785 |
| C18 | C20 | 1.386596 |
| C19 | H37 | 1.084407 |
Solvation input
| CPCM Dielectric | -0.01974080Eh |
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 | -1264.89066753 | Eh |
| Nuclear Repulsion | 1652.87580063 | Eh |
| Electronic Energy | -2917.76646816 | Eh |
| One Electron Energy | -5011.01805526 | Eh |
| Two Electron Energy | 2093.25158710 | Eh |
| Potential Energy | -2525.53648702 | Eh |
| Kinetic Energy | 1260.64581949 | Eh |
| Virial Ratio | 2.00336720 | |
| Dispersion correction | -0.019557056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.95286 | -25.34421 | 0.60865 |
| y | 5.64479 | -6.13760 | -0.49280 |
| z | 4.43402 | -3.94388 | 0.49015 |
| μ [Debye] | 2.34831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89066753 | Eh |
| Final Single Point Energy | -1264.91022459 | |
| CPCM Dielectric | -0.0197408 | Eh |
| Nuclear Repulsion | 1652.87580063 | Eh |
| Dispersion correction | -0.019557056 | Eh |
Report data
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