GENERAL INFO
| Title: | pyrisoxazole_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434229 |
| 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 | 1.735007 |
| O2 | C7 | 1.430600 |
| O2 | N3 | 1.416659 |
| N3 | C5 | 1.466764 |
| N3 | C11 | 1.450890 |
| N4 | C19 | 1.325752 |
| N4 | C13 | 1.328189 |
| C5 | C8 | 1.524588 |
| C5 | C9 | 1.522832 |
| C5 | C6 | 1.533605 |
| C6 | C7 | 1.526098 |
| C6 | H21 | 1.091530 |
| C6 | H22 | 1.087382 |
| C7 | H23 | 1.095517 |
| C7 | C10 | 1.513722 |
| C8 | C13 | 1.390626 |
| C8 | C12 | 1.389925 |
| C9 | H26 | 1.090919 |
| C9 | H24 | 1.090059 |
| C9 | H25 | 1.090048 |
| C10 | C15 | 1.391839 |
| C10 | C14 | 1.389518 |
| C11 | H29 | 1.097088 |
| C11 | H28 | 1.089325 |
| C11 | H27 | 1.089251 |
| C12 | C16 | 1.383351 |
| C12 | H30 | 1.082900 |
| C13 | H31 | 1.083075 |
| C14 | H32 | 1.080355 |
| C14 | C17 | 1.386904 |
| C15 | H33 | 1.084048 |
| C15 | C18 | 1.385528 |
| C16 | H34 | 1.081510 |
| C16 | C19 | 1.385081 |
| C17 | C20 | 1.383672 |
| C17 | H35 | 1.081753 |
| C18 | H36 | 1.081707 |
| C18 | C20 | 1.385600 |
| C19 | H37 | 1.084568 |
Solvation input
| CPCM Dielectric | -0.02295412Eh |
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 | -1264.88870106 | Eh |
| Nuclear Repulsion | 1731.83195600 | Eh |
| Electronic Energy | -2996.72065707 | Eh |
| One Electron Energy | -5169.38374596 | Eh |
| Two Electron Energy | 2172.66308890 | Eh |
| Potential Energy | -2525.55407523 | Eh |
| Kinetic Energy | 1260.66537417 | Eh |
| Virial Ratio | 2.00335008 | |
| Dispersion correction | -0.022494559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.54375 | -27.00453 | 1.53923 |
| y | -1.26430 | 0.27566 | -0.98864 |
| z | 6.82397 | -4.40405 | 2.41992 |
| μ [Debye] | 7.71076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.88870106 | Eh |
| Final Single Point Energy | -1264.91119562 | |
| CPCM Dielectric | -0.02295412 | Eh |
| Nuclear Repulsion | 1731.831956 | Eh |
| Dispersion correction | -0.022494559 | Eh |
Report data
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