GENERAL INFO
| Title: | constrD6_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503510 |
| 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 | 1.451904 |
| N1 | O2 | 1.387137 |
| N1 | C3 | 1.452313 |
| C3 | H5 | 1.101872 |
| C3 | C6 | 1.527366 |
| C3 | C14 | 1.541653 |
| C4 | H8 | 1.110309 |
| C4 | H7 | 1.101383 |
| C4 | H9 | 1.102501 |
| C6 | H11 | 1.101565 |
| C6 | H10 | 1.102264 |
| C6 | H12 | 1.100213 |
| C13 | C14 | 1.326177 |
| C13 | O15 | 1.186340 |
| C14 | C35 | 1.488259 |
| Li16 | O2 | 1.803115 |
| Li16 | O18 | 1.911983 |
| Li16 | O15 | 2.165667 |
| Li16 | O17 | 1.938102 |
| O17 | C19 | 1.416667 |
| O17 | C23 | 1.416402 |
| O18 | C31 | 1.417689 |
| O18 | C27 | 1.414011 |
| C19 | H22 | 1.097719 |
| C19 | H21 | 1.104448 |
| C19 | H20 | 1.105107 |
| C23 | H25 | 1.099449 |
| C23 | H26 | 1.104692 |
| C23 | H24 | 1.104351 |
| C27 | H28 | 1.104941 |
| C27 | H30 | 1.105262 |
| C27 | H29 | 1.098703 |
| C31 | H33 | 1.099050 |
| C31 | H34 | 1.104851 |
| C31 | H32 | 1.105129 |
| C35 | C37 | 1.411370 |
| C35 | C36 | 1.400719 |
| C36 | C38 | 1.400931 |
| C36 | H39 | 1.092752 |
| C37 | H41 | 1.094839 |
| C37 | C40 | 1.387909 |
| C38 | H44 | 1.091146 |
| C38 | C42 | 1.397368 |
| C40 | H43 | 1.093369 |
| C40 | C42 | 1.404141 |
| C42 | O45 | 1.360849 |
| O45 | C46 | 1.416136 |
| C46 | H47 | 1.103680 |
| C46 | H48 | 1.098266 |
| C46 | H49 | 1.103703 |
Solvation input
| CPCM Dielectric | -0.02689597481884Eh |
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 | -1063.30414042903499 | Eh |
| Nuclear Repulsion | 1956.56600142476850 | Eh |
| Electronic Energy | -3019.84126180939802 | Eh |
| One Electron Energy | -5337.72200149524360 | Eh |
| Two Electron Energy | 2317.88073968584558 | Eh |
| Potential Energy | -2114.44332076836417 | Eh |
| Kinetic Energy | 1051.13918033932941 | Eh |
| Virial Ratio | 2.01157312020828 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.815091433 | -9.930950648 | 0.884140785 |
| y | -3.088321985 | 0.913759256 | -2.174562729 |
| z | -8.583212001 | 7.894233202 | -0.688978799 |
| μ [Debye] | 6.218382847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.30414043 | Eh |
| Dispersion correction | -0.0993404 | Eh |
| Final Single Point Energy | -1063.40355516 | Eh |
| CPCM Dielectric | -0.02689597 | Eh |
| Nuclear Repulsion | 1956.56600142 | Eh |
| Zero point vibrational energy | 0.40968296 | Eh |
| Total enthalpy | -1062.96532349 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04529697 | Eh |
| Rotational entropy | 0.01670282 | Eh |
| Translational entropy | 0.0205156 | Eh |
| Final entropy | 0.08251538 | Eh |
| Final Gibbs free energy | -1063.04783887 | Eh |
Report data
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