GENERAL INFO
| Title: | pyrisoxazole_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434273 |
| 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 | 1.733712 |
| O2 | C7 | 1.413193 |
| O2 | N3 | 1.426182 |
| N3 | C11 | 1.443406 |
| N3 | C5 | 1.472584 |
| N4 | C19 | 1.324943 |
| N4 | C13 | 1.327757 |
| C5 | C9 | 1.530769 |
| C5 | C8 | 1.515565 |
| C5 | C6 | 1.536735 |
| C6 | H21 | 1.088940 |
| C6 | C7 | 1.541458 |
| C6 | H22 | 1.089671 |
| C7 | C10 | 1.509173 |
| C7 | H23 | 1.097480 |
| C8 | C12 | 1.393672 |
| C8 | C13 | 1.391756 |
| C9 | H26 | 1.090528 |
| C9 | H24 | 1.089350 |
| C9 | H25 | 1.089229 |
| C10 | C14 | 1.389824 |
| C10 | C15 | 1.393503 |
| C11 | H27 | 1.090089 |
| C11 | H29 | 1.089536 |
| C11 | H28 | 1.095332 |
| C12 | H30 | 1.081578 |
| C12 | C16 | 1.384058 |
| C13 | H31 | 1.083149 |
| C14 | H32 | 1.081142 |
| C14 | C17 | 1.388928 |
| C15 | C18 | 1.384544 |
| C15 | H33 | 1.083835 |
| C16 | C19 | 1.386066 |
| C16 | H34 | 1.081538 |
| C17 | H35 | 1.081797 |
| C17 | C20 | 1.383558 |
| C18 | H36 | 1.081698 |
| C18 | C20 | 1.386915 |
| C19 | H37 | 1.084269 |
Solvation input
| CPCM Dielectric | -0.01960923Eh |
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 | -1264.89010085 | Eh |
| Nuclear Repulsion | 1618.25309147 | Eh |
| Electronic Energy | -2883.14319232 | Eh |
| One Electron Energy | -4941.64936496 | Eh |
| Two Electron Energy | 2058.50617264 | Eh |
| Potential Energy | -2525.53071203 | Eh |
| Kinetic Energy | 1260.64061118 | Eh |
| Virial Ratio | 2.00337090 | |
| Dispersion correction | -0.018894902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.53285 | -22.93830 | 0.59455 |
| y | 6.43696 | -6.27703 | 0.15993 |
| z | 1.71151 | -0.94313 | 0.76837 |
| μ [Debye] | 2.50269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89010085 | Eh |
| Final Single Point Energy | -1264.90899575 | |
| CPCM Dielectric | -0.01960923 | Eh |
| Nuclear Repulsion | 1618.25309147 | Eh |
| Dispersion correction | -0.018894902 | Eh |
Report data
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