GENERAL INFO
| Title: | constrD18_179-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503492 |
| 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 | 1.388398 |
| N1 | C4 | 1.451320 |
| N1 | C3 | 1.452293 |
| C3 | H5 | 1.101871 |
| C3 | C6 | 1.526896 |
| C3 | C14 | 1.543771 |
| C4 | H8 | 1.110539 |
| C4 | H7 | 1.101580 |
| C4 | H9 | 1.102702 |
| C6 | H11 | 1.101577 |
| C6 | H12 | 1.100284 |
| C6 | H10 | 1.102318 |
| C13 | O15 | 1.185775 |
| C13 | C14 | 1.322684 |
| C14 | C35 | 1.490115 |
| Li16 | O15 | 2.176122 |
| Li16 | O2 | 1.800298 |
| Li16 | O18 | 1.913221 |
| Li16 | O17 | 1.937330 |
| O17 | C19 | 1.416185 |
| O17 | C23 | 1.416153 |
| O18 | C27 | 1.413527 |
| O18 | C31 | 1.417590 |
| C19 | H22 | 1.097752 |
| C19 | H21 | 1.104583 |
| C19 | H20 | 1.105081 |
| C23 | H25 | 1.099510 |
| C23 | H26 | 1.104760 |
| C23 | H24 | 1.104424 |
| C27 | H28 | 1.105011 |
| C27 | H30 | 1.105354 |
| C27 | H29 | 1.098740 |
| C31 | H32 | 1.105210 |
| C31 | H33 | 1.099169 |
| C31 | H34 | 1.104912 |
| C35 | C36 | 1.403443 |
| C35 | C37 | 1.405522 |
| C36 | C38 | 1.394387 |
| C36 | H39 | 1.093434 |
| C37 | C40 | 1.392076 |
| C37 | H41 | 1.095430 |
| C38 | H44 | 1.090727 |
| C38 | C42 | 1.413583 |
| C40 | H43 | 1.090754 |
| C40 | C42 | 1.415108 |
| C42 | N45 | 1.383522 |
| N45 | C46 | 1.448301 |
| N45 | C47 | 1.448312 |
| C46 | H48 | 1.098065 |
| C46 | H49 | 1.107743 |
| C46 | H50 | 1.103011 |
| C47 | H53 | 1.107661 |
| C47 | H51 | 1.098017 |
| C47 | H52 | 1.103184 |
Solvation input
| CPCM Dielectric | -0.02829270690802Eh |
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 | -1082.75997469303866 | Eh |
| Nuclear Repulsion | 2090.83910800730064 | Eh |
| Electronic Energy | -3173.56809790768648 | Eh |
| One Electron Energy | -5629.95966700780809 | Eh |
| Two Electron Energy | 2456.39156910012161 | Eh |
| Potential Energy | -2152.75347887290354 | Eh |
| Kinetic Energy | 1069.99350417986466 | Eh |
| Virial Ratio | 2.01193135328701 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.732837153 | 0.664224101 | -0.068613052 |
| y | -6.577617303 | 3.575890440 | -3.001726864 |
| z | -6.084005800 | 5.794643330 | -0.289362470 |
| μ [Debye] | 7.667135774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1082.75997469 | Eh |
| Dispersion correction | -0.10778418 | Eh |
| Final Single Point Energy | -1082.86782108 | Eh |
| CPCM Dielectric | -0.02829271 | Eh |
| Nuclear Repulsion | 2090.83910801 | Eh |
| Zero point vibrational energy | 0.45000694 | Eh |
| Total enthalpy | -1082.38729295 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04919064 | Eh |
| Rotational entropy | 0.01685772 | Eh |
| Translational entropy | 0.0205723 | Eh |
| Final entropy | 0.08662066 | Eh |
| Final Gibbs free energy | -1082.47391361 | Eh |
Report data
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