GENERAL INFO
| Title: | pyrisoxazole_RS_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434234 |
| 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 | 1.734017 |
| O2 | N3 | 1.424733 |
| O2 | C7 | 1.412070 |
| N3 | C11 | 1.442225 |
| N3 | C5 | 1.474024 |
| N4 | C13 | 1.324368 |
| N4 | C19 | 1.328387 |
| C5 | C9 | 1.529275 |
| C5 | C8 | 1.515954 |
| C5 | C6 | 1.542106 |
| C6 | H22 | 1.089649 |
| C6 | C7 | 1.543584 |
| C6 | H21 | 1.089322 |
| C7 | H23 | 1.093128 |
| C7 | C10 | 1.507935 |
| C8 | C12 | 1.388706 |
| C8 | C13 | 1.396350 |
| C9 | H26 | 1.089589 |
| C9 | H25 | 1.090186 |
| C9 | H24 | 1.090873 |
| C10 | C14 | 1.391795 |
| C10 | C15 | 1.390395 |
| C11 | H27 | 1.095630 |
| C11 | H29 | 1.090209 |
| C11 | H28 | 1.089486 |
| C12 | C16 | 1.387635 |
| C12 | H30 | 1.081524 |
| C13 | H31 | 1.083796 |
| C14 | H32 | 1.081605 |
| C14 | C17 | 1.386718 |
| C15 | H33 | 1.083725 |
| C15 | C18 | 1.386854 |
| C16 | H34 | 1.081501 |
| C16 | C19 | 1.382898 |
| C17 | C20 | 1.386103 |
| C17 | H35 | 1.081775 |
| C18 | H36 | 1.081482 |
| C18 | C20 | 1.384814 |
| C19 | H37 | 1.084146 |
Solvation input
| CPCM Dielectric | -0.02118539Eh |
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 | -1264.89077986 | Eh |
| Nuclear Repulsion | 1634.39111973 | Eh |
| Electronic Energy | -2899.28189959 | Eh |
| One Electron Energy | -4974.37230187 | Eh |
| Two Electron Energy | 2075.09040228 | Eh |
| Potential Energy | -2525.54379406 | Eh |
| Kinetic Energy | 1260.65301420 | Eh |
| Virial Ratio | 2.00336156 | |
| Dispersion correction | -0.019050668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.35930 | -27.05340 | 2.30590 |
| y | 7.93643 | -7.74498 | 0.19145 |
| z | 3.54126 | -2.06508 | 1.47618 |
| μ [Debye] | 6.97626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89077986 | Eh |
| Final Single Point Energy | -1264.90983052 | |
| CPCM Dielectric | -0.02118539 | Eh |
| Nuclear Repulsion | 1634.39111973 | Eh |
| Dispersion correction | -0.019050668 | Eh |
Report data
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