GENERAL INFO
| Title: | /Stoichiometric_Li ILi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486443 |
| 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 | C6 | 1.522296 |
| C1 | H31 | 1.096349 |
| C1 | H30 | 1.097385 |
| C1 | C2 | 1.545177 |
| C2 | C39 | 1.530557 |
| C2 | C38 | 1.551520 |
| C2 | N3 | 1.452295 |
| N3 | C4 | 1.451361 |
| C4 | C36 | 1.551131 |
| C4 | C37 | 1.527939 |
| C4 | C5 | 1.543044 |
| C5 | C6 | 1.521760 |
| C5 | H34 | 1.096154 |
| C5 | H35 | 1.096821 |
| C6 | H32 | 1.094314 |
| C6 | H33 | 1.094948 |
| Li7 | N8 | 2.229104 |
| Li7 | N3 | 1.912259 |
| N8 | C9 | 1.454864 |
| N8 | C11 | 1.459746 |
| N8 | C10 | 1.459047 |
| C9 | H54 | 1.101568 |
| C9 | H53 | 1.090318 |
| C9 | H52 | 1.090319 |
| C10 | H50 | 1.101373 |
| C10 | H51 | 1.089501 |
| C10 | H49 | 1.088854 |
| C11 | H60 | 1.102674 |
| C11 | C12 | 1.519153 |
| C11 | H59 | 1.092434 |
| C12 | H62 | 1.089232 |
| C12 | N13 | 1.461841 |
| C12 | H61 | 1.100868 |
| N13 | C14 | 1.457950 |
| N13 | C18 | 1.456179 |
| C14 | H58 | 1.091990 |
| C14 | H57 | 1.103497 |
| C14 | C15 | 1.518884 |
| C15 | N16 | 1.457025 |
| C15 | H55 | 1.092607 |
| C15 | H56 | 1.103982 |
| N16 | C17 | 1.455982 |
| N16 | C19 | 1.458208 |
| C17 | H42 | 1.088417 |
| C17 | H40 | 1.101731 |
| C17 | H41 | 1.091239 |
| C18 | H47 | 1.101592 |
| C18 | H48 | 1.088790 |
| C18 | H46 | 1.089582 |
| C19 | H44 | 1.089319 |
| C19 | H43 | 1.101956 |
| C19 | H45 | 1.087995 |
| C20 | C21 | 1.498429 |
| C20 | H70 | 1.096599 |
| C20 | H71 | 1.088255 |
| C20 | C25 | 1.502056 |
| C21 | H72 | 1.088055 |
| C21 | C22 | 1.336252 |
| C22 | C28 | 1.500887 |
| C22 | C23 | 1.468987 |
| C23 | C24 | 1.329260 |
| C23 | H76 | 1.086886 |
| C24 | H77 | 1.082538 |
| C24 | H78 | 1.083605 |
| C25 | C26 | 1.330556 |
| C25 | H69 | 1.088195 |
| C26 | C27 | 1.503095 |
| C26 | C29 | 1.502672 |
| C27 | H66 | 1.089845 |
| C27 | H67 | 1.094030 |
| C27 | H68 | 1.094386 |
| C28 | H74 | 1.092372 |
| C28 | H75 | 1.093519 |
| C28 | H73 | 1.087929 |
| C29 | H64 | 1.088425 |
| C29 | H63 | 1.093162 |
| C29 | H65 | 1.094944 |
| C36 | H86 | 1.092786 |
| C36 | H87 | 1.095069 |
| C36 | H85 | 1.088522 |
| C37 | H90 | 1.093758 |
| C37 | H89 | 1.093939 |
| C37 | H88 | 1.093791 |
| C38 | H84 | 1.091863 |
| C38 | H82 | 1.088710 |
| C38 | H83 | 1.095047 |
| C39 | H80 | 1.090758 |
| C39 | H81 | 1.094550 |
| C39 | H79 | 1.093300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.89187425389923 | Eh |
| Nuclear Repulsion | 3856.18842426496030 | Eh |
| Electronic Energy | -5184.08030473486633 | Eh |
| One Electron Energy | -9471.27045568998437 | Eh |
| Two Electron Energy | 4287.19015095511804 | Eh |
| Potential Energy | -2649.10704410114295 | Eh |
| Kinetic Energy | 1321.21516984724371 | Eh |
| Virial Ratio | 2.00505345727103 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.657836821 | 5.431226192 | -0.226610629 |
| y | -4.853897358 | 2.260594716 | -2.593302641 |
| z | 0.375001384 | 1.528517610 | 1.903518994 |
| μ [Debye] | 8.197034722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.89187425 | Eh |
| Dispersion correction | -0.06117116 | Eh |
| Final Single Point Energy | -1327.95323449 | Eh |
| Nuclear Repulsion | 3856.18842426 | Eh |
| Zero point vibrational energy | 0.82372035 | Eh |
| Total enthalpy | -1327.08548418 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0739603 | Eh |
| Rotational entropy | 0.01758704 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.1125698 | Eh |
| Final Gibbs free energy | -1327.19805398 | Eh |
Report data
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