GENERAL INFO
| Title: | pyrisoxazole_RS_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434243 |
| 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 | 1.733302 |
| O2 | N3 | 1.404869 |
| O2 | C7 | 1.432436 |
| N3 | C5 | 1.465588 |
| N3 | C11 | 1.452709 |
| N4 | C13 | 1.325704 |
| N4 | C19 | 1.327267 |
| C5 | C8 | 1.523389 |
| C5 | C9 | 1.524305 |
| C5 | C6 | 1.542602 |
| C6 | H21 | 1.091093 |
| C6 | C7 | 1.536406 |
| C6 | H22 | 1.088206 |
| C7 | H23 | 1.096274 |
| C7 | C10 | 1.504184 |
| C8 | C12 | 1.389148 |
| C8 | C13 | 1.392429 |
| C9 | H25 | 1.091010 |
| C9 | H26 | 1.089908 |
| C9 | H24 | 1.089928 |
| C10 | C15 | 1.392105 |
| C10 | C14 | 1.390966 |
| C11 | H29 | 1.096883 |
| C11 | H28 | 1.089101 |
| C11 | H27 | 1.088646 |
| C12 | H30 | 1.081235 |
| C12 | C16 | 1.386358 |
| C13 | H31 | 1.085635 |
| C14 | C17 | 1.386455 |
| C14 | H32 | 1.083541 |
| C15 | C18 | 1.386615 |
| C15 | H33 | 1.081048 |
| C16 | H34 | 1.081671 |
| C16 | C19 | 1.384433 |
| C17 | H35 | 1.081544 |
| C17 | C20 | 1.385057 |
| C18 | H36 | 1.081764 |
| C18 | C20 | 1.385731 |
| C19 | H37 | 1.084291 |
Solvation input
| CPCM Dielectric | -0.02224104Eh |
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 | -1264.89221074 | Eh |
| Nuclear Repulsion | 1675.57114740 | Eh |
| Electronic Energy | -2940.46335813 | Eh |
| One Electron Energy | -5056.80657968 | Eh |
| Two Electron Energy | 2116.34322154 | Eh |
| Potential Energy | -2525.54968686 | Eh |
| Kinetic Energy | 1260.65747613 | Eh |
| Virial Ratio | 2.00335915 | |
| Dispersion correction | -0.020160883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.43245 | -28.34779 | 2.08466 |
| y | 1.18313 | -2.17606 | -0.99293 |
| z | 3.55651 | -3.18520 | 0.37131 |
| μ [Debye] | 5.94456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89221074 | Eh |
| Final Single Point Energy | -1264.91237162 | |
| CPCM Dielectric | -0.02224104 | Eh |
| Nuclear Repulsion | 1675.5711474 | Eh |
| Dispersion correction | -0.020160883 | Eh |
Report data
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