GENERAL INFO
| Title: | /Stoichiometric_Li I |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486449 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C19H38LiN3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.500090 |
| C1 | H24 | 1.095420 |
| C1 | H25 | 1.095967 |
| C1 | C8 | 1.553771 |
| C2 | H26 | 1.086581 |
| C2 | C3 | 1.353841 |
| C3 | C4 | 1.511902 |
| C3 | C5 | 1.436803 |
| C4 | H31 | 1.095467 |
| C4 | H32 | 1.093694 |
| C4 | H30 | 1.091217 |
| C5 | H27 | 1.086624 |
| C5 | C6 | 1.420518 |
| C6 | C7 | 1.365361 |
| C6 | H28 | 1.090132 |
| C7 | H29 | 1.087972 |
| C7 | C8 | 1.509096 |
| C8 | C10 | 1.533624 |
| C8 | C9 | 1.533847 |
| C9 | H37 | 1.093716 |
| C9 | H38 | 1.092418 |
| C9 | H36 | 1.093753 |
| C10 | H35 | 1.093725 |
| C10 | H34 | 1.096153 |
| C10 | H33 | 1.090474 |
| N12 | C13 | 1.458486 |
| N12 | C23 | 1.456086 |
| N12 | C14 | 1.457497 |
| C13 | H57 | 1.101435 |
| C13 | H56 | 1.089324 |
| C13 | H58 | 1.087526 |
| C14 | C15 | 1.521071 |
| C14 | H52 | 1.102339 |
| C14 | H51 | 1.092560 |
| C15 | H50 | 1.101214 |
| C15 | H49 | 1.091055 |
| C15 | N16 | 1.460062 |
| N16 | C18 | 1.461198 |
| N16 | C17 | 1.457400 |
| C17 | H61 | 1.100990 |
| C17 | H59 | 1.089281 |
| C17 | H60 | 1.089361 |
| C18 | C19 | 1.517809 |
| C18 | H48 | 1.100806 |
| C18 | H47 | 1.090253 |
| C19 | H45 | 1.091994 |
| C19 | N20 | 1.462050 |
| C19 | H46 | 1.103027 |
| N20 | C21 | 1.456913 |
| N20 | C22 | 1.461722 |
| C21 | H43 | 1.090450 |
| C21 | H42 | 1.101513 |
| C21 | H44 | 1.089173 |
| C22 | H40 | 1.101241 |
| C22 | H39 | 1.088258 |
| C22 | H41 | 1.086926 |
| C23 | H55 | 1.090747 |
| C23 | H53 | 1.090298 |
| C23 | H54 | 1.101190 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.72007282507764 | Eh |
| Nuclear Repulsion | 2184.37857656057213 | Eh |
| Electronic Energy | -3103.09862885009807 | Eh |
| One Electron Energy | -5585.76029637007741 | Eh |
| Two Electron Energy | 2482.66166751997935 | Eh |
| Potential Energy | -1832.22604570671797 | Eh |
| Kinetic Energy | 913.50597288164033 | Eh |
| Virial Ratio | 2.00570778965680 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.145868740 | -3.887671963 | 3.258196777 |
| y | 0.046793136 | 0.107829955 | 0.154623091 |
| z | -2.868244039 | 4.240970533 | 1.372726494 |
| μ [Debye] | 8.995283628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.72007283 | Eh |
| Dispersion correction | -0.03927852 | Eh |
| Final Single Point Energy | -918.76198633 | Eh |
| Nuclear Repulsion | 2184.37857656 | Eh |
| Zero point vibrational energy | 0.55516169 | Eh |
| Total enthalpy | -918.17802942 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04360878 | Eh |
| Rotational entropy | 0.01634117 | Eh |
| Translational entropy | 0.02049841 | Eh |
| Final entropy | 0.08044836 | Eh |
| Final Gibbs free energy | -918.25847778 | Eh |
Report data
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