GENERAL INFO
| Title: | pyrisoxazole_RR_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434274 |
| 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 | 1.734034 |
| O2 | C7 | 1.407846 |
| O2 | N3 | 1.423482 |
| N3 | C11 | 1.442134 |
| N3 | C5 | 1.479950 |
| N4 | C13 | 1.327566 |
| N4 | C19 | 1.325107 |
| C5 | C8 | 1.522706 |
| C5 | C9 | 1.523245 |
| C5 | C6 | 1.540359 |
| C6 | H22 | 1.088674 |
| C6 | H21 | 1.089262 |
| C6 | C7 | 1.544064 |
| C7 | H23 | 1.093511 |
| C7 | C10 | 1.509847 |
| C8 | C13 | 1.392900 |
| C8 | C12 | 1.394185 |
| C9 | H24 | 1.090405 |
| C9 | H26 | 1.090111 |
| C9 | H25 | 1.089338 |
| C10 | C15 | 1.389749 |
| C10 | C14 | 1.391955 |
| C11 | H29 | 1.089525 |
| C11 | H28 | 1.090141 |
| C11 | H27 | 1.095308 |
| C12 | H30 | 1.081547 |
| C12 | C16 | 1.384481 |
| C13 | H31 | 1.083138 |
| C14 | H32 | 1.083873 |
| C14 | C17 | 1.385708 |
| C15 | H33 | 1.080868 |
| C15 | C18 | 1.387989 |
| C16 | C19 | 1.384425 |
| C16 | H34 | 1.081329 |
| C17 | H35 | 1.081603 |
| C17 | C20 | 1.385660 |
| C18 | H36 | 1.081621 |
| C18 | C20 | 1.384728 |
| C19 | H37 | 1.084199 |
Solvation input
| CPCM Dielectric | -0.02122427Eh |
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 | -1264.88975421 | Eh |
| Nuclear Repulsion | 1629.58363895 | Eh |
| Electronic Energy | -2894.47339316 | Eh |
| One Electron Energy | -4964.42944507 | Eh |
| Two Electron Energy | 2069.95605191 | Eh |
| Potential Energy | -2525.55260403 | Eh |
| Kinetic Energy | 1260.66284982 | Eh |
| Virial Ratio | 2.00335292 | |
| Dispersion correction | -0.019178168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.66619 | -24.21425 | 0.45194 |
| y | -0.31275 | -0.33635 | -0.64910 |
| z | -3.31313 | 4.00303 | 0.68989 |
| μ [Debye] | 2.66771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.88975421 | Eh |
| Final Single Point Energy | -1264.90893238 | |
| CPCM Dielectric | -0.02122427 | Eh |
| Nuclear Repulsion | 1629.58363895 | Eh |
| Dispersion correction | -0.019178168 | Eh |
Report data
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