GENERAL INFO
| Title: | constrD18_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503490 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H29LiN2O4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.387778 |
| N1 | C4 | 1.451664 |
| N1 | C3 | 1.452677 |
| C3 | H5 | 1.101969 |
| C3 | C6 | 1.527206 |
| C3 | C14 | 1.542247 |
| C4 | H8 | 1.110364 |
| C4 | H7 | 1.101503 |
| C4 | H9 | 1.102593 |
| C6 | H11 | 1.101538 |
| C6 | H12 | 1.100303 |
| C6 | H10 | 1.102340 |
| C13 | O15 | 1.187024 |
| C13 | C14 | 1.323925 |
| C14 | C35 | 1.489845 |
| Li16 | O15 | 2.163621 |
| Li16 | O2 | 1.803209 |
| Li16 | O18 | 1.912810 |
| Li16 | O17 | 1.937017 |
| O17 | C19 | 1.416374 |
| O17 | C23 | 1.416141 |
| O18 | C27 | 1.413620 |
| O18 | C31 | 1.417614 |
| C19 | H22 | 1.097748 |
| C19 | H21 | 1.104541 |
| C19 | H20 | 1.105093 |
| C23 | H25 | 1.099471 |
| C23 | H26 | 1.104745 |
| C23 | H24 | 1.104414 |
| C27 | H28 | 1.104993 |
| C27 | H30 | 1.105331 |
| C27 | H29 | 1.098735 |
| C31 | H32 | 1.105198 |
| C31 | H33 | 1.099123 |
| C31 | H34 | 1.104890 |
| C35 | C36 | 1.403486 |
| C35 | C37 | 1.405837 |
| C36 | C38 | 1.394605 |
| C36 | H39 | 1.093359 |
| C37 | C40 | 1.391955 |
| C37 | H41 | 1.095448 |
| C38 | H44 | 1.090734 |
| C38 | C42 | 1.413313 |
| C40 | H43 | 1.090752 |
| C40 | C42 | 1.415063 |
| C42 | N45 | 1.384144 |
| N45 | C46 | 1.448329 |
| N45 | C47 | 1.448386 |
| C46 | H48 | 1.098112 |
| C46 | H49 | 1.107865 |
| C46 | H50 | 1.102873 |
| C47 | H53 | 1.107767 |
| C47 | H51 | 1.098065 |
| C47 | H52 | 1.103034 |
Solvation input
| CPCM Dielectric | -0.02827918029071Eh |
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 | -1082.76054014210740 | Eh |
| Nuclear Repulsion | 2090.52532155923427 | Eh |
| Electronic Energy | -3173.25487073649538 | Eh |
| One Electron Energy | -5629.32850203115868 | Eh |
| Two Electron Energy | 2456.07363129466330 | Eh |
| Potential Energy | -2152.74984976244195 | Eh |
| Kinetic Energy | 1069.98930962033455 | Eh |
| Virial Ratio | 2.01193584871077 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.693811240 | 0.735112626 | 0.041301386 |
| y | -6.427305625 | 3.462611875 | -2.964693750 |
| z | -6.059480074 | 5.689988611 | -0.369491462 |
| μ [Debye] | 7.594677533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1082.76054014 | Eh |
| Dispersion correction | -0.10782943 | Eh |
| Final Single Point Energy | -1082.86838199 | Eh |
| CPCM Dielectric | -0.02827918 | Eh |
| Nuclear Repulsion | 2090.52532156 | Eh |
| Zero point vibrational energy | 0.45051806 | Eh |
| Total enthalpy | -1082.38760691 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04851277 | Eh |
| Rotational entropy | 0.01685886 | Eh |
| Translational entropy | 0.0205723 | Eh |
| Final entropy | 0.08594393 | Eh |
| Final Gibbs free energy | -1082.47355084 | Eh |
Report data
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