GENERAL INFO
| Title: | pyrisoxazole_RS_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212728 |
| 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 | 1.735236 |
| O2 | C7 | 1.431326 |
| O2 | N3 | 1.413499 |
| N3 | C5 | 1.466401 |
| N3 | C11 | 1.451998 |
| N4 | C19 | 1.326936 |
| N4 | C13 | 1.324547 |
| C5 | C6 | 1.535231 |
| C5 | C9 | 1.523587 |
| C5 | C8 | 1.523454 |
| C6 | C7 | 1.528655 |
| C6 | H21 | 1.091211 |
| C6 | H22 | 1.087102 |
| C7 | C10 | 1.511024 |
| C7 | H23 | 1.095872 |
| C8 | C13 | 1.392074 |
| C8 | C12 | 1.388234 |
| C9 | H24 | 1.090747 |
| C9 | H25 | 1.089887 |
| C9 | H26 | 1.089837 |
| C10 | C14 | 1.392380 |
| C10 | C15 | 1.388859 |
| C11 | H29 | 1.096809 |
| C11 | H28 | 1.088951 |
| C11 | H27 | 1.088726 |
| C12 | C16 | 1.386087 |
| C12 | H30 | 1.081309 |
| C13 | H31 | 1.085159 |
| C14 | C17 | 1.385001 |
| C14 | H32 | 1.083974 |
| C15 | C18 | 1.387622 |
| C15 | H33 | 1.079822 |
| C16 | C19 | 1.384186 |
| C16 | H34 | 1.081687 |
| C17 | C20 | 1.386287 |
| C17 | H35 | 1.081490 |
| C18 | C20 | 1.383298 |
| C18 | H36 | 1.081577 |
| C19 | H37 | 1.084341 |
Solvation input
| CPCM Dielectric | -0.02226772Eh |
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 | -1264.89020134 | Eh |
| Nuclear Repulsion | 1715.41710734 | Eh |
| Electronic Energy | -2980.30730868 | Eh |
| One Electron Energy | -5136.67405468 | Eh |
| Two Electron Energy | 2156.36674600 | Eh |
| Potential Energy | -2525.55752086 | Eh |
| Kinetic Energy | 1260.66731952 | Eh |
| Virial Ratio | 2.00334972 | |
| Dispersion correction | -0.021656455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.04990 | -27.81554 | 2.23436 |
| y | -0.45027 | -0.33555 | -0.78582 |
| z | 3.42589 | -2.97055 | 0.45534 |
| μ [Debye] | 6.13055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89020134 | Eh |
| Final Single Point Energy | -1264.9118578 | |
| CPCM Dielectric | -0.02226772 | Eh |
| Nuclear Repulsion | 1715.41710734 | Eh |
| Dispersion correction | -0.021656455 | Eh |
Report data
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