GENERAL INFO
| Title: | constrD6_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503511 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H26LiNO5 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C4 | 1.451686 |
| N1 | O2 | 1.387566 |
| N1 | C3 | 1.451992 |
| C3 | H5 | 1.101845 |
| C3 | C6 | 1.527178 |
| C3 | C14 | 1.542584 |
| C4 | H8 | 1.110372 |
| C4 | H7 | 1.101428 |
| C4 | H9 | 1.102566 |
| C6 | H11 | 1.101578 |
| C6 | H10 | 1.102268 |
| C6 | H12 | 1.100205 |
| C13 | C14 | 1.325352 |
| C13 | O15 | 1.185550 |
| C14 | C35 | 1.488437 |
| Li16 | O2 | 1.801135 |
| Li16 | O18 | 1.912137 |
| Li16 | O15 | 2.173801 |
| Li16 | O17 | 1.938190 |
| O17 | C19 | 1.416586 |
| O17 | C23 | 1.416404 |
| O18 | C31 | 1.417701 |
| O18 | C27 | 1.413936 |
| C19 | H22 | 1.097721 |
| C19 | H21 | 1.104471 |
| C19 | H20 | 1.105101 |
| C23 | H25 | 1.099464 |
| C23 | H26 | 1.104699 |
| C23 | H24 | 1.104360 |
| C27 | H28 | 1.104957 |
| C27 | H30 | 1.105271 |
| C27 | H29 | 1.098708 |
| C31 | H33 | 1.099066 |
| C31 | H34 | 1.104861 |
| C31 | H32 | 1.105141 |
| C35 | C37 | 1.411199 |
| C35 | C36 | 1.400632 |
| C36 | C38 | 1.400824 |
| C36 | H39 | 1.092792 |
| C37 | H41 | 1.094834 |
| C37 | C40 | 1.387975 |
| C38 | H44 | 1.091135 |
| C38 | C42 | 1.397464 |
| C40 | H43 | 1.093363 |
| C40 | C42 | 1.404125 |
| C42 | O45 | 1.360742 |
| O45 | C46 | 1.416199 |
| C46 | H47 | 1.103671 |
| C46 | H48 | 1.098262 |
| C46 | H49 | 1.103692 |
Solvation input
| CPCM Dielectric | -0.02698905375695Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Li | 1.8200 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.30376115140666 | Eh |
| Nuclear Repulsion | 1956.63685726275435 | Eh |
| Electronic Energy | -3019.91163997277408 | Eh |
| One Electron Energy | -5337.86210585218487 | Eh |
| Two Electron Energy | 2317.95046587941079 | Eh |
| Potential Energy | -2114.44302963222390 | Eh |
| Kinetic Energy | 1051.13926848081724 | Eh |
| Virial Ratio | 2.01157267455926 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.831406114 | -10.000638357 | 0.830767757 |
| y | -3.129025732 | 0.943578007 | -2.185447725 |
| z | -8.492813802 | 7.855069917 | -0.637743885 |
| μ [Debye] | 6.159901581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.30376115 | Eh |
| Dispersion correction | -0.0993049 | Eh |
| Final Single Point Energy | -1063.40322786 | Eh |
| CPCM Dielectric | -0.02698905 | Eh |
| Nuclear Repulsion | 1956.63685726 | Eh |
| Zero point vibrational energy | 0.40962733 | Eh |
| Total enthalpy | -1062.96502105 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0453843 | Eh |
| Rotational entropy | 0.01670256 | Eh |
| Translational entropy | 0.0205156 | Eh |
| Final entropy | 0.08260246 | Eh |
| Final Gibbs free energy | -1063.04762351 | Eh |
Report data
This HTML file
