GENERAL INFO
| Title: | /Stoichiometric_Li ITSLi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486444 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57LiN4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.524753 |
| C1 | H30 | 1.091457 |
| C1 | C2 | 1.542415 |
| C1 | H31 | 1.095212 |
| C2 | N3 | 1.477621 |
| C2 | C38 | 1.543601 |
| C2 | C39 | 1.529683 |
| N3 | C4 | 1.477559 |
| C4 | C36 | 1.543253 |
| C4 | C37 | 1.529519 |
| C4 | C5 | 1.538233 |
| C5 | H34 | 1.095107 |
| C5 | C6 | 1.525258 |
| C5 | H35 | 1.093461 |
| C6 | H32 | 1.093379 |
| C6 | H33 | 1.094646 |
| Li7 | N3 | 2.016113 |
| Li7 | N13 | 2.217688 |
| N8 | C11 | 1.462457 |
| N8 | C10 | 1.458087 |
| N8 | C9 | 1.457188 |
| C9 | H53 | 1.088191 |
| C9 | H52 | 1.090600 |
| C9 | H54 | 1.101307 |
| C10 | H50 | 1.100767 |
| C10 | H51 | 1.089262 |
| C10 | H49 | 1.089896 |
| C11 | H59 | 1.092867 |
| C11 | H60 | 1.102982 |
| C11 | C12 | 1.517836 |
| C12 | N13 | 1.463515 |
| C12 | H61 | 1.100313 |
| C12 | H62 | 1.089035 |
| N13 | C18 | 1.465878 |
| N13 | C14 | 1.466267 |
| C14 | H57 | 1.101797 |
| C14 | C15 | 1.520195 |
| C14 | H58 | 1.089506 |
| C15 | H56 | 1.103846 |
| C15 | H55 | 1.092572 |
| C15 | N16 | 1.454233 |
| N16 | C17 | 1.452728 |
| N16 | C19 | 1.454589 |
| C17 | H42 | 1.090888 |
| C17 | H41 | 1.091127 |
| C17 | H40 | 1.102169 |
| C18 | H47 | 1.099513 |
| C18 | H48 | 1.090511 |
| C18 | H46 | 1.088511 |
| C19 | H44 | 1.088259 |
| C19 | H45 | 1.088101 |
| C19 | H43 | 1.102293 |
| C20 | H71 | 1.090732 |
| C20 | C25 | 1.478434 |
| C20 | H70 | 1.443687 |
| C20 | C21 | 1.459054 |
| C21 | C22 | 1.351643 |
| C21 | H72 | 1.092057 |
| C22 | C23 | 1.457681 |
| C22 | C28 | 1.501250 |
| C23 | C24 | 1.335079 |
| C23 | H76 | 1.088330 |
| C24 | H77 | 1.082588 |
| C24 | H78 | 1.084090 |
| C25 | C26 | 1.336914 |
| C25 | H69 | 1.091181 |
| C26 | C29 | 1.502459 |
| C26 | C27 | 1.503154 |
| C27 | H66 | 1.091051 |
| C27 | H67 | 1.095318 |
| C27 | H68 | 1.096363 |
| C28 | H75 | 1.095487 |
| C28 | H74 | 1.094238 |
| C28 | H73 | 1.089441 |
| C29 | H63 | 1.094592 |
| C29 | H64 | 1.089970 |
| C29 | H65 | 1.096386 |
| C36 | H86 | 1.087917 |
| C36 | H87 | 1.093529 |
| C36 | H85 | 1.087185 |
| C37 | H89 | 1.086821 |
| C37 | H90 | 1.092562 |
| C37 | H88 | 1.095140 |
| C38 | H82 | 1.087394 |
| C38 | H84 | 1.094506 |
| C38 | H83 | 1.093433 |
| C39 | H79 | 1.092785 |
| C39 | H81 | 1.095641 |
| C39 | H80 | 1.087997 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.84882209752368 | Eh |
| Nuclear Repulsion | 3965.21289852713517 | Eh |
| Electronic Energy | -5293.06171809628086 | Eh |
| One Electron Energy | -9688.90272534910036 | Eh |
| Two Electron Energy | 4395.84100725281951 | Eh |
| Potential Energy | -2648.95049236584919 | Eh |
| Kinetic Energy | 1321.10167026832551 | Eh |
| Virial Ratio | 2.00510721618256 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.111446861 | 2.752263499 | -3.359183362 |
| y | -6.281283135 | 4.826701117 | -1.454582018 |
| z | -4.050340300 | 5.635524242 | 1.585183942 |
| μ [Debye] | 10.139426195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.8488221 | Eh |
| Dispersion correction | -0.06670516 | Eh |
| Final Single Point Energy | -1327.9259852 | Eh |
| Nuclear Repulsion | 3965.21289853 | Eh |
| Zero point vibrational energy | 0.82126478 | Eh |
| Total enthalpy | -1327.06230417 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06854181 | Eh |
| Rotational entropy | 0.01741137 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.10697563 | Eh |
| Final Gibbs free energy | -1327.16927981 | Eh |
Report data
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