GENERAL INFO
| Title: | pyrisoxazole_RS_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212739 |
| 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 | 1.734620 |
| O2 | N3 | 1.424192 |
| O2 | C7 | 1.404797 |
| N3 | C5 | 1.476558 |
| N3 | C11 | 1.441061 |
| N4 | C13 | 1.329981 |
| N4 | C19 | 1.324238 |
| C5 | C6 | 1.550129 |
| C5 | C9 | 1.528338 |
| C5 | C8 | 1.517003 |
| C6 | C7 | 1.541913 |
| C6 | H21 | 1.089772 |
| C6 | H22 | 1.088811 |
| C7 | C10 | 1.512020 |
| C7 | H23 | 1.093010 |
| C8 | C12 | 1.394189 |
| C8 | C13 | 1.389587 |
| C9 | H25 | 1.090772 |
| C9 | H24 | 1.090610 |
| C9 | H26 | 1.090150 |
| C10 | C15 | 1.392989 |
| C10 | C14 | 1.389362 |
| C11 | H29 | 1.095504 |
| C11 | H28 | 1.090280 |
| C11 | H27 | 1.089825 |
| C12 | C16 | 1.382497 |
| C12 | H30 | 1.082572 |
| C13 | H31 | 1.083376 |
| C14 | C17 | 1.388793 |
| C14 | H32 | 1.080908 |
| C15 | C18 | 1.385059 |
| C15 | H33 | 1.084249 |
| C16 | C19 | 1.387361 |
| C16 | H34 | 1.081666 |
| C17 | C20 | 1.384044 |
| C17 | H35 | 1.081922 |
| C18 | C20 | 1.386568 |
| C18 | H36 | 1.081778 |
| C19 | H37 | 1.084404 |
Solvation input
| CPCM Dielectric | -0.01971468Eh |
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 | -1264.89061985 | Eh |
| Nuclear Repulsion | 1654.77066439 | Eh |
| Electronic Energy | -2919.66128424 | Eh |
| One Electron Energy | -5014.81287260 | Eh |
| Two Electron Energy | 2095.15158836 | Eh |
| Potential Energy | -2525.53711124 | Eh |
| Kinetic Energy | 1260.64649139 | Eh |
| Virial Ratio | 2.00336663 | |
| Dispersion correction | -0.019604555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.95640 | -25.33649 | 0.61991 |
| y | 5.48860 | -6.00351 | -0.51490 |
| z | 4.42589 | -3.94090 | 0.48499 |
| μ [Debye] | 2.39068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89061985 | Eh |
| Final Single Point Energy | -1264.9102244 | |
| CPCM Dielectric | -0.01971468 | Eh |
| Nuclear Repulsion | 1654.77066439 | Eh |
| Dispersion correction | -0.019604555 | Eh |
Report data
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