GENERAL INFO
| Title: | pyrisoxazole_RR_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212800 |
| 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 | 1.733545 |
| O2 | N3 | 1.422397 |
| O2 | C7 | 1.412476 |
| N3 | C5 | 1.472228 |
| N3 | C11 | 1.442006 |
| N4 | C19 | 1.328162 |
| N4 | C13 | 1.325279 |
| C5 | C6 | 1.537075 |
| C5 | C9 | 1.529766 |
| C5 | C8 | 1.516117 |
| C6 | C7 | 1.542474 |
| C6 | H22 | 1.089760 |
| C6 | H21 | 1.089490 |
| C7 | C10 | 1.506844 |
| C7 | H23 | 1.097462 |
| C8 | C13 | 1.396105 |
| C8 | C12 | 1.388958 |
| C9 | H26 | 1.090785 |
| C9 | H24 | 1.089764 |
| C9 | H25 | 1.089607 |
| C10 | C14 | 1.392819 |
| C10 | C15 | 1.389464 |
| C11 | H29 | 1.095211 |
| C11 | H28 | 1.090003 |
| C11 | H27 | 1.089599 |
| C12 | C16 | 1.386978 |
| C12 | H30 | 1.081420 |
| C13 | H31 | 1.083394 |
| C14 | C17 | 1.384270 |
| C14 | H32 | 1.083715 |
| C15 | C18 | 1.389001 |
| C15 | H33 | 1.080777 |
| C16 | C19 | 1.382784 |
| C16 | H34 | 1.081425 |
| C17 | C20 | 1.386888 |
| C17 | H35 | 1.081239 |
| C18 | C20 | 1.382894 |
| C18 | H36 | 1.081561 |
| C19 | H37 | 1.084176 |
Solvation input
| CPCM Dielectric | -0.02044013Eh |
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 | -1264.89022930 | Eh |
| Nuclear Repulsion | 1617.13650484 | Eh |
| Electronic Energy | -2882.02673414 | Eh |
| One Electron Energy | -4939.45305757 | Eh |
| Two Electron Energy | 2057.42632342 | Eh |
| Potential Energy | -2525.55148498 | Eh |
| Kinetic Energy | 1260.66125567 | Eh |
| Virial Ratio | 2.00335457 | |
| Dispersion correction | -0.018840276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.57282 | -23.13926 | 0.43356 |
| y | 3.61042 | -4.63700 | -1.02658 |
| z | -4.10261 | 3.18462 | -0.91799 |
| μ [Debye] | 3.66983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.8902293 | Eh |
| Final Single Point Energy | -1264.90906958 | |
| CPCM Dielectric | -0.02044013 | Eh |
| Nuclear Repulsion | 1617.13650484 | Eh |
| Dispersion correction | -0.018840276 | Eh |
Report data
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