GENERAL INFO
| Title: | /Stoichiometric_Li IILi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486445 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57LiN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H30 | 1.094643 |
| C1 | C6 | 1.518790 |
| C1 | C2 | 1.534791 |
| C1 | H31 | 1.093516 |
| C2 | C39 | 1.523305 |
| C2 | C38 | 1.529589 |
| C2 | N3 | 1.495773 |
| N3 | C4 | 1.496970 |
| N3 | H70 | 1.022452 |
| C4 | C36 | 1.527127 |
| C4 | C5 | 1.536050 |
| C4 | C37 | 1.522449 |
| C5 | H35 | 1.094447 |
| C5 | H34 | 1.093373 |
| C5 | C6 | 1.518820 |
| C6 | H33 | 1.095082 |
| C6 | H32 | 1.092031 |
| Li7 | N13 | 2.187117 |
| Li7 | N3 | 2.241337 |
| N8 | C10 | 1.460251 |
| N8 | C11 | 1.465184 |
| N8 | C9 | 1.458290 |
| C9 | H53 | 1.087308 |
| C9 | H54 | 1.100916 |
| C9 | H52 | 1.090956 |
| C10 | H50 | 1.100318 |
| C10 | H51 | 1.088078 |
| C10 | H49 | 1.089336 |
| C11 | C12 | 1.517294 |
| C11 | H60 | 1.102673 |
| C11 | H59 | 1.093231 |
| C12 | N13 | 1.465923 |
| C12 | H61 | 1.098911 |
| C12 | H62 | 1.088928 |
| N13 | C18 | 1.463941 |
| N13 | C14 | 1.470720 |
| C14 | H57 | 1.099477 |
| C14 | C15 | 1.517395 |
| C14 | H58 | 1.092227 |
| C15 | N16 | 1.466725 |
| C15 | H55 | 1.093146 |
| C15 | H56 | 1.100714 |
| N16 | C17 | 1.459223 |
| N16 | C19 | 1.466126 |
| C17 | H42 | 1.089950 |
| C17 | H40 | 1.099795 |
| C17 | H41 | 1.090486 |
| C18 | H47 | 1.098091 |
| C18 | H46 | 1.091360 |
| C18 | H48 | 1.088369 |
| C19 | H43 | 1.098414 |
| C19 | H45 | 1.089402 |
| C19 | H44 | 1.086020 |
| C20 | H71 | 1.085704 |
| C20 | C25 | 1.434666 |
| C20 | C21 | 1.386983 |
| C21 | H72 | 1.091953 |
| C21 | C22 | 1.393179 |
| C22 | C28 | 1.501125 |
| C22 | C23 | 1.429511 |
| C23 | H76 | 1.091934 |
| C23 | C24 | 1.351617 |
| C24 | H77 | 1.082679 |
| C24 | H78 | 1.084466 |
| C25 | C26 | 1.350989 |
| C25 | H69 | 1.092352 |
| C26 | C29 | 1.501385 |
| C26 | C27 | 1.501942 |
| C27 | H68 | 1.098883 |
| C27 | H67 | 1.097416 |
| C27 | H66 | 1.092340 |
| C28 | H74 | 1.096581 |
| C28 | H73 | 1.090768 |
| C28 | H75 | 1.100107 |
| C29 | H63 | 1.096880 |
| C29 | H65 | 1.097674 |
| C29 | H64 | 1.090833 |
| C36 | H87 | 1.091399 |
| C36 | H86 | 1.092074 |
| C36 | H85 | 1.088168 |
| C37 | H89 | 1.087457 |
| C37 | H88 | 1.088774 |
| C37 | H90 | 1.091287 |
| C38 | H83 | 1.091656 |
| C38 | H84 | 1.092800 |
| C38 | H82 | 1.088394 |
| C39 | H80 | 1.091784 |
| C39 | H81 | 1.090993 |
| C39 | H79 | 1.091241 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.89306113795669 | Eh |
| Nuclear Repulsion | 3987.68023663728945 | Eh |
| Electronic Energy | -5315.57328895259161 | Eh |
| One Electron Energy | -9732.07578909219410 | Eh |
| Two Electron Energy | 4416.50250013960249 | Eh |
| Potential Energy | -2648.21650943936493 | Eh |
| Kinetic Energy | 1320.32344830140846 | Eh |
| Virial Ratio | 2.00573315034758 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.465258970 | 1.788218083 | -5.677040887 |
| y | -3.140134193 | 2.820138845 | -0.319995348 |
| z | -5.578407510 | 5.173810986 | -0.404596524 |
| μ [Debye] | 14.489338545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.89306114 | Eh |
| Dispersion correction | -0.06838426 | Eh |
| Final Single Point Energy | -1327.96624352 | Eh |
| Nuclear Repulsion | 3987.68023664 | Eh |
| Zero point vibrational energy | 0.8272205 | Eh |
| Total enthalpy | -1327.09627884 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06904946 | Eh |
| Rotational entropy | 0.01739669 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.1074686 | Eh |
| Final Gibbs free energy | -1327.20374745 | Eh |
Report data
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