GENERAL INFO
| Title: | /Stoichiometric_Li LiTMPPMDETA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486439 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C18H41LiN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.452219 |
| C1 | C6 | 1.542302 |
| C1 | C29 | 1.531845 |
| C1 | C28 | 1.552118 |
| N2 | C3 | 1.450518 |
| C3 | C4 | 1.545096 |
| C3 | C26 | 1.551473 |
| C3 | C27 | 1.532723 |
| C4 | C5 | 1.521013 |
| C4 | H24 | 1.095993 |
| C4 | H25 | 1.096936 |
| C5 | C6 | 1.521439 |
| C5 | H23 | 1.095091 |
| C5 | H22 | 1.094144 |
| C6 | H21 | 1.096120 |
| C6 | H20 | 1.097097 |
| Li7 | N17 | 2.247275 |
| Li7 | N2 | 1.904170 |
| N8 | C10 | 1.456337 |
| N8 | C14 | 1.455247 |
| N8 | C9 | 1.458529 |
| C9 | H35 | 1.089946 |
| C9 | H33 | 1.101874 |
| C9 | H34 | 1.088500 |
| C10 | C11 | 1.520707 |
| C10 | H45 | 1.093479 |
| C10 | H46 | 1.103735 |
| C11 | N12 | 1.457511 |
| C11 | H47 | 1.102937 |
| C11 | H48 | 1.091137 |
| N12 | C15 | 1.459794 |
| N12 | C13 | 1.454812 |
| C13 | H37 | 1.101864 |
| C13 | H36 | 1.089412 |
| C13 | H38 | 1.089621 |
| C14 | H32 | 1.089132 |
| C14 | H31 | 1.091913 |
| C14 | H30 | 1.101582 |
| C15 | H52 | 1.090146 |
| C15 | H51 | 1.101992 |
| C15 | C16 | 1.518078 |
| C16 | N17 | 1.458844 |
| C16 | H50 | 1.102694 |
| C16 | H49 | 1.091895 |
| N17 | C18 | 1.458488 |
| N17 | C19 | 1.455933 |
| C18 | H41 | 1.089530 |
| C18 | H40 | 1.101495 |
| C18 | H39 | 1.087794 |
| C19 | H44 | 1.101631 |
| C19 | H42 | 1.089595 |
| C19 | H43 | 1.090902 |
| C26 | H63 | 1.088722 |
| C26 | H64 | 1.093354 |
| C26 | H62 | 1.095085 |
| C27 | H60 | 1.093203 |
| C27 | H61 | 1.091289 |
| C27 | H59 | 1.093725 |
| C28 | H54 | 1.092391 |
| C28 | H55 | 1.088829 |
| C28 | H53 | 1.095275 |
| C29 | H57 | 1.094812 |
| C29 | H56 | 1.093389 |
| C29 | H58 | 1.094928 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -937.09723136154241 | Eh |
| Nuclear Repulsion | 2353.37686264461308 | Eh |
| Electronic Energy | -3290.47407978175170 | Eh |
| One Electron Energy | -5949.40281449436952 | Eh |
| Two Electron Energy | 2658.92873471261782 | Eh |
| Potential Energy | -1870.98629179732461 | Eh |
| Kinetic Energy | 933.88906043578208 | Eh |
| Virial Ratio | 2.00343528055063 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.784851361 | -2.534668693 | -1.749817332 |
| y | -0.317911899 | -1.441174868 | -1.759086767 |
| z | -2.090155714 | 3.961114214 | 1.870958500 |
| μ [Debye] | 7.898709432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -937.09723136 | Eh |
| Dispersion correction | -0.04172597 | Eh |
| Final Single Point Energy | -937.26263041 | Eh |
| Nuclear Repulsion | 2353.37686264 | Eh |
| Zero point vibrational energy | 0.58975291 | Eh |
| Total enthalpy | -936.64357335 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04442517 | Eh |
| Rotational entropy | 0.01639008 | Eh |
| Translational entropy | 0.02052077 | Eh |
| Final entropy | 0.08133602 | Eh |
| Final Gibbs free energy | -936.72490937 | Eh |
Report data
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