GENERAL INFO
| Title: | pyrisoxazole_RS_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212741 |
| 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 | 1.734000 |
| O2 | N3 | 1.423189 |
| O2 | C7 | 1.407794 |
| N3 | C5 | 1.474819 |
| N3 | C11 | 1.441469 |
| N4 | C13 | 1.330439 |
| N4 | C19 | 1.323819 |
| C5 | C6 | 1.545087 |
| C5 | C9 | 1.528285 |
| C5 | C8 | 1.516035 |
| C6 | C7 | 1.544555 |
| C6 | H21 | 1.089539 |
| C6 | H22 | 1.089400 |
| C7 | C10 | 1.509994 |
| C7 | H23 | 1.092971 |
| C8 | C12 | 1.394544 |
| C8 | C13 | 1.389095 |
| C9 | H26 | 1.090786 |
| C9 | H25 | 1.090576 |
| C9 | H24 | 1.090066 |
| C10 | C14 | 1.392303 |
| C10 | C15 | 1.389872 |
| C11 | H27 | 1.095457 |
| C11 | H29 | 1.090270 |
| C11 | H28 | 1.089865 |
| C12 | C16 | 1.381990 |
| C12 | H30 | 1.082612 |
| C13 | H31 | 1.083425 |
| C14 | C17 | 1.385508 |
| C14 | H32 | 1.084090 |
| C15 | C18 | 1.388366 |
| C15 | H33 | 1.081078 |
| C16 | C19 | 1.387724 |
| C16 | H34 | 1.081601 |
| C17 | C20 | 1.386157 |
| C17 | H35 | 1.081690 |
| C18 | C20 | 1.384587 |
| C18 | H36 | 1.081833 |
| C19 | H37 | 1.084425 |
Solvation input
| CPCM Dielectric | -0.01981067Eh |
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 | -1264.89108358 | Eh |
| Nuclear Repulsion | 1642.39955204 | Eh |
| Electronic Energy | -2907.29063562 | Eh |
| One Electron Energy | -4990.04916896 | Eh |
| Two Electron Energy | 2082.75853334 | Eh |
| Potential Energy | -2525.54344810 | Eh |
| Kinetic Energy | 1260.65236452 | Eh |
| Virial Ratio | 2.00336232 | |
| Dispersion correction | -0.019260360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.73888 | -25.21463 | 0.52424 |
| y | 6.61967 | -6.96391 | -0.34425 |
| z | 4.74954 | -4.25603 | 0.49351 |
| μ [Debye] | 2.02848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89108358 | Eh |
| Final Single Point Energy | -1264.91034394 | |
| CPCM Dielectric | -0.01981067 | Eh |
| Nuclear Repulsion | 1642.39955204 | Eh |
| Dispersion correction | -0.019260360 | Eh |
Report data
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