GENERAL INFO
| Title: | pyrisoxazole_RS_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212745 |
| 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 | 1.733986 |
| O2 | N3 | 1.422788 |
| O2 | C7 | 1.406854 |
| N3 | C5 | 1.475333 |
| N3 | C11 | 1.441345 |
| N4 | C13 | 1.330366 |
| N4 | C19 | 1.323954 |
| C5 | C6 | 1.546557 |
| C5 | C9 | 1.528040 |
| C5 | C8 | 1.516501 |
| C6 | C7 | 1.543983 |
| C6 | H21 | 1.089624 |
| C6 | H22 | 1.089265 |
| C7 | C10 | 1.510195 |
| C7 | H23 | 1.092856 |
| C8 | C12 | 1.394381 |
| C8 | C13 | 1.389095 |
| C9 | H25 | 1.090944 |
| C9 | H24 | 1.090608 |
| C9 | H26 | 1.090096 |
| C10 | C14 | 1.392321 |
| C10 | C15 | 1.389783 |
| C11 | H27 | 1.095461 |
| C11 | H29 | 1.090288 |
| C11 | H28 | 1.089864 |
| C12 | C16 | 1.382110 |
| C12 | H30 | 1.082522 |
| C13 | H31 | 1.083436 |
| C14 | C17 | 1.385384 |
| C14 | H32 | 1.084017 |
| C15 | C18 | 1.388434 |
| C15 | H33 | 1.080972 |
| C16 | C19 | 1.387591 |
| C16 | H34 | 1.081599 |
| C17 | C20 | 1.386120 |
| C17 | H35 | 1.081644 |
| C18 | C20 | 1.384468 |
| C18 | H36 | 1.081736 |
| C19 | H37 | 1.084442 |
Solvation input
| CPCM Dielectric | -0.01976616Eh |
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 | -1264.89077356 | Eh |
| Nuclear Repulsion | 1646.55391539 | Eh |
| Electronic Energy | -2911.44468895 | Eh |
| One Electron Energy | -4998.35350098 | Eh |
| Two Electron Energy | 2086.90881203 | Eh |
| Potential Energy | -2525.54693938 | Eh |
| Kinetic Energy | 1260.65616582 | Eh |
| Virial Ratio | 2.00335905 | |
| Dispersion correction | -0.019395600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.85452 | -25.30068 | 0.55384 |
| y | 6.11347 | -6.51191 | -0.39844 |
| z | 4.69973 | -4.20846 | 0.49127 |
| μ [Debye] | 2.13699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.89077356 | Eh |
| Final Single Point Energy | -1264.91016916 | |
| CPCM Dielectric | -0.01976616 | Eh |
| Nuclear Repulsion | 1646.55391539 | Eh |
| Dispersion correction | -0.019395600 | Eh |
Report data
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