GENERAL INFO
| Title: | /Stoichiometric_Li IIITSLi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486448 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C19H38LiN3 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.379912 |
| C1 | H24 | 1.086014 |
| C1 | H25 | 1.077994 |
| C2 | C3 | 1.410334 |
| C2 | H26 | 1.090249 |
| C3 | C4 | 1.515667 |
| C3 | C5 | 1.395063 |
| C4 | H31 | 1.093043 |
| C4 | H32 | 1.093862 |
| C4 | H30 | 1.095673 |
| C5 | C6 | 1.416671 |
| C5 | H27 | 1.092037 |
| C6 | C7 | 1.405913 |
| C6 | H28 | 1.089185 |
| C7 | C8 | 1.398064 |
| C7 | H29 | 1.090843 |
| C8 | C9 | 1.511029 |
| C8 | C10 | 1.504476 |
| C9 | H36 | 1.100974 |
| C9 | H37 | 1.092915 |
| C9 | H38 | 1.091585 |
| C10 | H35 | 1.104025 |
| C10 | H33 | 1.089170 |
| C10 | H34 | 1.092692 |
| Li11 | N16 | 2.234857 |
| N12 | C23 | 1.457604 |
| N12 | C13 | 1.460174 |
| N12 | C14 | 1.460343 |
| C13 | H57 | 1.101125 |
| C13 | H56 | 1.089080 |
| C13 | H58 | 1.087995 |
| C14 | H51 | 1.092393 |
| C14 | H52 | 1.102181 |
| C14 | C15 | 1.521401 |
| C15 | N16 | 1.460546 |
| C15 | H49 | 1.091183 |
| C15 | H50 | 1.101278 |
| N16 | C17 | 1.457694 |
| N16 | C18 | 1.464412 |
| C17 | H61 | 1.100428 |
| C17 | H59 | 1.089876 |
| C17 | H60 | 1.089035 |
| C18 | C19 | 1.518458 |
| C18 | H48 | 1.099468 |
| C18 | H47 | 1.090070 |
| C19 | N20 | 1.462424 |
| C19 | H46 | 1.102571 |
| C19 | H45 | 1.093004 |
| N20 | C22 | 1.461764 |
| N20 | C21 | 1.456218 |
| C21 | H43 | 1.090544 |
| C21 | H42 | 1.101123 |
| C21 | H44 | 1.089299 |
| C22 | H40 | 1.100538 |
| C22 | H39 | 1.089054 |
| C22 | H41 | 1.087934 |
| C23 | H55 | 1.090335 |
| C23 | H54 | 1.100769 |
| C23 | H53 | 1.090117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.66904287867203 | Eh |
| Nuclear Repulsion | 2132.17976905836167 | Eh |
| Electronic Energy | -3050.84876517047633 | Eh |
| One Electron Energy | -5480.97248593140012 | Eh |
| Two Electron Energy | 2430.12372076092379 | Eh |
| Potential Energy | -1832.56268998231076 | Eh |
| Kinetic Energy | 913.89364710363873 | Eh |
| Virial Ratio | 2.00522532987309 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.854281462 | -3.908531696 | 3.945749766 |
| y | -0.793476660 | 0.310548993 | -0.482927666 |
| z | -2.795850004 | 4.310155433 | 1.514305429 |
| μ [Debye] | 10.812439809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.66904288 | Eh |
| Dispersion correction | -0.04005226 | Eh |
| Final Single Point Energy | -918.71637906 | Eh |
| Nuclear Repulsion | 2132.17976906 | Eh |
| Zero point vibrational energy | 0.552354 | Eh |
| Total enthalpy | -918.13511962 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04429699 | Eh |
| Rotational entropy | 0.01636368 | Eh |
| Translational entropy | 0.02049841 | Eh |
| Final entropy | 0.08115908 | Eh |
| Final Gibbs free energy | -918.2162787 | Eh |
Report data
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