GENERAL INFO
| Title: | constrD6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484846 |
| 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 | 1.451246 |
| N1 | O2 | 1.388290 |
| N1 | C3 | 1.451473 |
| C3 | H5 | 1.101679 |
| C3 | C6 | 1.526845 |
| C3 | C14 | 1.544744 |
| C4 | H8 | 1.110618 |
| C4 | H7 | 1.101553 |
| C4 | H9 | 1.102678 |
| C6 | H11 | 1.101614 |
| C6 | H10 | 1.102247 |
| C6 | H12 | 1.100223 |
| C13 | C14 | 1.323612 |
| C13 | O15 | 1.183894 |
| C14 | C35 | 1.488824 |
| Li16 | O2 | 1.796583 |
| Li16 | O18 | 1.912932 |
| Li16 | O15 | 2.191350 |
| Li16 | O17 | 1.935917 |
| O17 | C23 | 1.416289 |
| O17 | C19 | 1.416220 |
| O18 | C31 | 1.417654 |
| O18 | C27 | 1.413704 |
| C19 | H21 | 1.104553 |
| C19 | H22 | 1.097749 |
| C19 | H20 | 1.105097 |
| C23 | H25 | 1.099563 |
| C23 | H26 | 1.104748 |
| C23 | H24 | 1.104423 |
| C27 | H28 | 1.104981 |
| C27 | H30 | 1.105350 |
| C27 | H29 | 1.098708 |
| C31 | H33 | 1.099139 |
| C31 | H34 | 1.104877 |
| C31 | H32 | 1.105204 |
| C35 | C37 | 1.410881 |
| C35 | C36 | 1.400487 |
| C36 | C38 | 1.400680 |
| C36 | H39 | 1.092877 |
| C37 | H41 | 1.094782 |
| C37 | C40 | 1.388009 |
| C38 | H44 | 1.091162 |
| C38 | C42 | 1.397658 |
| C40 | H43 | 1.093341 |
| C40 | C42 | 1.404050 |
| C42 | O45 | 1.360488 |
| O45 | C46 | 1.416349 |
| C46 | H49 | 1.103702 |
| C46 | H47 | 1.103613 |
| C46 | H48 | 1.098256 |
Solvation input
| CPCM Dielectric | -0.02575837679226Eh |
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 | -1063.29747798728931 | Eh |
| Nuclear Repulsion | 1975.66376383299985 | Eh |
| Electronic Energy | -3038.93300668265056 | Eh |
| One Electron Energy | -5375.65323282658301 | Eh |
| Two Electron Energy | 2336.72022614393245 | Eh |
| Potential Energy | -2114.44230636701195 | Eh |
| Kinetic Energy | 1051.14482837972264 | Eh |
| Virial Ratio | 2.01156134652377 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.392475356 | -9.620781632 | 0.771693724 |
| y | -2.856777206 | 0.654380958 | -2.202396248 |
| z | -8.834601212 | 8.291202303 | -0.543398909 |
| μ [Debye] | 6.090427436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.29747799 | Eh |
| Dispersion correction | -0.09924265 | Eh |
| Final Single Point Energy | -1063.40257913 | Eh |
| CPCM Dielectric | -0.02575838 | Eh |
| Nuclear Repulsion | 1975.66376383 | Eh |
| Zero point vibrational energy | 0.40974008 | Eh |
| Total enthalpy | -1062.96427396 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04544149 | Eh |
| Rotational entropy | 0.0167013 | Eh |
| Translational entropy | 0.0205156 | Eh |
| Final entropy | 0.08265839 | Eh |
| Final Gibbs free energy | -1063.04693235 | Eh |
Report data
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