GENERAL INFO
| Title: | constrD14_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503482 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H23LiN2O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.384207 |
| N1 | C4 | 1.453124 |
| N1 | C3 | 1.450176 |
| C3 | H5 | 1.101052 |
| C3 | C6 | 1.527386 |
| C3 | C14 | 1.541203 |
| C4 | H7 | 1.101328 |
| C4 | H9 | 1.102061 |
| C4 | H8 | 1.109789 |
| C6 | H10 | 1.101948 |
| C6 | H12 | 1.100114 |
| C6 | H11 | 1.101493 |
| C13 | C14 | 1.338701 |
| C13 | O15 | 1.183081 |
| C14 | C35 | 1.473204 |
| Li16 | O18 | 1.909517 |
| Li16 | O2 | 1.809810 |
| Li16 | O15 | 2.184272 |
| Li16 | O17 | 1.918996 |
| O17 | C19 | 1.416595 |
| O17 | C23 | 1.416738 |
| O18 | C31 | 1.418239 |
| O18 | C27 | 1.414483 |
| C19 | H22 | 1.098423 |
| C19 | H21 | 1.104662 |
| C19 | H20 | 1.104348 |
| C23 | H25 | 1.099093 |
| C23 | H26 | 1.104605 |
| C23 | H24 | 1.104477 |
| C27 | H30 | 1.105026 |
| C27 | H29 | 1.098831 |
| C27 | H28 | 1.104821 |
| C31 | H32 | 1.104892 |
| C31 | H34 | 1.104817 |
| C31 | H33 | 1.098990 |
| C35 | C37 | 1.416262 |
| C35 | C36 | 1.411511 |
| C36 | C38 | 1.390302 |
| C36 | H39 | 1.090705 |
| C37 | C40 | 1.385320 |
| C37 | H41 | 1.093858 |
| C38 | H44 | 1.090953 |
| C38 | C42 | 1.394104 |
| C40 | H43 | 1.090890 |
| C40 | C42 | 1.397975 |
| C42 | N45 | 1.460925 |
| N45 | O47 | 1.219265 |
| N45 | O46 | 1.219377 |
Solvation input
| CPCM Dielectric | -0.02737017005544Eh |
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 | -1153.22513645467143 | Eh |
| Nuclear Repulsion | 2050.28732242766046 | Eh |
| Electronic Energy | -3203.48221476360550 | Eh |
| One Electron Energy | -5646.20119156745568 | Eh |
| Two Electron Energy | 2442.71897680385018 | Eh |
| Potential Energy | -2293.98760617071275 | Eh |
| Kinetic Energy | 1140.76246971604132 | Eh |
| Virial Ratio | 2.01092485690008 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.860380817 | -33.866653203 | 4.993727614 |
| y | 1.428785841 | -2.987131199 | -1.558345358 |
| z | -7.282559146 | 6.556922374 | -0.725636773 |
| μ [Debye] | 13.424039836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.22513645 | Eh |
| Dispersion correction | -0.09801048 | Eh |
| Final Single Point Energy | -1153.32315652 | Eh |
| CPCM Dielectric | -0.02737017 | Eh |
| Nuclear Repulsion | 2050.28732243 | Eh |
| Zero point vibrational energy | 0.38010082 | Eh |
| Total enthalpy | -1152.91542444 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04369634 | Eh |
| Rotational entropy | 0.01688569 | Eh |
| Translational entropy | 0.02058049 | Eh |
| Final entropy | 0.08116252 | Eh |
| Final Gibbs free energy | -1152.99658696 | Eh |
Report data
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