GENERAL INFO
| Title: | pyrisoxazole_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212793 |
| 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 | 1.733249 |
| O2 | N3 | 1.424826 |
| O2 | C7 | 1.412697 |
| N3 | C5 | 1.471825 |
| N3 | C11 | 1.442716 |
| N4 | C13 | 1.328662 |
| N4 | C19 | 1.325210 |
| C5 | C6 | 1.536915 |
| C5 | C9 | 1.530244 |
| C5 | C8 | 1.515803 |
| C6 | C7 | 1.541717 |
| C6 | H22 | 1.089624 |
| C6 | H21 | 1.089308 |
| C7 | C10 | 1.508150 |
| C7 | H23 | 1.097305 |
| C8 | C12 | 1.393750 |
| C8 | C13 | 1.391447 |
| C9 | H25 | 1.090751 |
| C9 | H26 | 1.089766 |
| C9 | H24 | 1.089566 |
| C10 | C15 | 1.393660 |
| C10 | C14 | 1.389952 |
| C11 | H29 | 1.095218 |
| C11 | H28 | 1.090194 |
| C11 | H27 | 1.089894 |
| C12 | C16 | 1.383550 |
| C12 | H30 | 1.081937 |
| C13 | H31 | 1.083507 |
| C14 | C17 | 1.389008 |
| C14 | H32 | 1.081453 |
| C15 | C18 | 1.384431 |
| C15 | H33 | 1.084027 |
| C16 | C19 | 1.386240 |
| C16 | H34 | 1.081751 |
| C17 | C20 | 1.383728 |
| C17 | H35 | 1.081975 |
| C18 | C20 | 1.387125 |
| C18 | H36 | 1.081921 |
| C19 | H37 | 1.084351 |
Solvation input
| CPCM Dielectric | -0.01961223Eh |
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 | -1264.89026269 | Eh |
| Nuclear Repulsion | 1617.02514400 | Eh |
| Electronic Energy | -2881.91540669 | Eh |
| One Electron Energy | -4939.18799709 | Eh |
| Two Electron Energy | 2057.27259040 | Eh |
| Potential Energy | -2525.52998414 | Eh |
| Kinetic Energy | 1260.63972145 | Eh |
| Virial Ratio | 2.00337173 | |
| Dispersion correction | -0.018850137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.71030 | -23.12406 | 0.58625 |
| y | 6.43769 | -6.30183 | 0.13586 |
| z | 1.48315 | -0.71319 | 0.76996 |
| μ [Debye] | 2.48393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89026269 | Eh |
| Final Single Point Energy | -1264.90911283 | |
| CPCM Dielectric | -0.01961223 | Eh |
| Nuclear Repulsion | 1617.025144 | Eh |
| Dispersion correction | -0.018850137 | Eh |
Report data
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