GENERAL INFO
| Title: | pyrisoxazole_RR_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212796 |
| 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 | 1.733709 |
| O2 | C7 | 1.430712 |
| O2 | N3 | 1.405760 |
| N3 | C5 | 1.475687 |
| N3 | C11 | 1.456682 |
| N4 | C19 | 1.328671 |
| N4 | C13 | 1.323913 |
| C5 | C6 | 1.537309 |
| C5 | C9 | 1.532816 |
| C5 | C8 | 1.510154 |
| C6 | C7 | 1.537705 |
| C6 | H22 | 1.090423 |
| C6 | H21 | 1.089291 |
| C7 | C10 | 1.507218 |
| C7 | H23 | 1.096755 |
| C8 | C13 | 1.395402 |
| C8 | C12 | 1.387689 |
| C9 | H24 | 1.090395 |
| C9 | H26 | 1.090351 |
| C9 | H25 | 1.089638 |
| C10 | C14 | 1.393422 |
| C10 | C15 | 1.389726 |
| C11 | H29 | 1.096656 |
| C11 | H27 | 1.088963 |
| C11 | H28 | 1.088020 |
| C12 | C16 | 1.387399 |
| C12 | H30 | 1.082251 |
| C13 | H31 | 1.085592 |
| C14 | C17 | 1.384292 |
| C14 | H32 | 1.083810 |
| C15 | C18 | 1.389219 |
| C15 | H33 | 1.080983 |
| C16 | C19 | 1.383246 |
| C16 | H34 | 1.081449 |
| C17 | C20 | 1.386910 |
| C17 | H35 | 1.081546 |
| C18 | C20 | 1.383379 |
| C18 | H36 | 1.081694 |
| C19 | H37 | 1.084086 |
Solvation input
| CPCM Dielectric | -0.02266062Eh |
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 | -1264.89004616 | Eh |
| Nuclear Repulsion | 1620.56043414 | Eh |
| Electronic Energy | -2885.45048030 | Eh |
| One Electron Energy | -4946.16363326 | Eh |
| Two Electron Energy | 2060.71315296 | Eh |
| Potential Energy | -2525.53013431 | Eh |
| Kinetic Energy | 1260.64008815 | Eh |
| Virial Ratio | 2.00337127 | |
| Dispersion correction | -0.018984467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.89207 | -23.43379 | 0.45828 |
| y | 5.79631 | -5.58190 | 0.21442 |
| z | 2.08981 | 0.05196 | 2.14178 |
| μ [Debye] | 5.59380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89004616 | Eh |
| Final Single Point Energy | -1264.90903063 | |
| CPCM Dielectric | -0.02266062 | Eh |
| Nuclear Repulsion | 1620.56043414 | Eh |
| Dispersion correction | -0.018984467 | Eh |
Report data
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