GENERAL INFO
| Title: | /Stoichiometric_Li IIIbLi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486447 |
| 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 | H24 | 1.083718 |
| C1 | C2 | 1.341170 |
| C1 | H25 | 1.079336 |
| C2 | C3 | 1.449566 |
| C2 | H26 | 1.091520 |
| C3 | C4 | 1.514893 |
| C3 | C5 | 1.376617 |
| C4 | H31 | 1.093255 |
| C4 | H32 | 1.095701 |
| C4 | H30 | 1.097843 |
| C5 | H27 | 1.093657 |
| C5 | C6 | 1.420510 |
| C6 | C7 | 1.442469 |
| C6 | H28 | 1.089772 |
| C7 | H29 | 1.092258 |
| C7 | C8 | 1.353084 |
| C8 | C10 | 1.500450 |
| C8 | C9 | 1.503709 |
| C9 | H37 | 1.094959 |
| C9 | H38 | 1.091949 |
| C9 | H36 | 1.098980 |
| C10 | H34 | 1.092712 |
| C10 | H33 | 1.088720 |
| C10 | H35 | 1.103227 |
| Li11 | N12 | 2.244318 |
| Li11 | N16 | 2.222739 |
| Li11 | C6 | 2.231506 |
| N12 | C23 | 1.457465 |
| N12 | C13 | 1.460245 |
| N12 | C14 | 1.459972 |
| C13 | H57 | 1.100953 |
| C13 | H56 | 1.089459 |
| C13 | H58 | 1.087578 |
| C14 | H51 | 1.092450 |
| C14 | C15 | 1.521416 |
| C14 | H52 | 1.102023 |
| C15 | H50 | 1.101269 |
| C15 | H49 | 1.091218 |
| C15 | N16 | 1.460257 |
| N16 | C18 | 1.463209 |
| N16 | C17 | 1.457671 |
| C17 | H59 | 1.089316 |
| C17 | H60 | 1.089817 |
| C17 | H61 | 1.100410 |
| C18 | H48 | 1.099636 |
| C18 | H47 | 1.090172 |
| C18 | C19 | 1.519053 |
| C19 | H46 | 1.102466 |
| C19 | H45 | 1.093060 |
| C19 | N20 | 1.462837 |
| N20 | C21 | 1.456316 |
| N20 | C22 | 1.462150 |
| C21 | H44 | 1.089448 |
| C21 | H42 | 1.101125 |
| C21 | H43 | 1.090595 |
| C22 | H40 | 1.100512 |
| C22 | H39 | 1.088870 |
| C22 | H41 | 1.088598 |
| C23 | H55 | 1.090402 |
| C23 | H54 | 1.100667 |
| C23 | H53 | 1.090315 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.68607223697541 | Eh |
| Nuclear Repulsion | 2166.28736438280612 | Eh |
| Electronic Energy | -3084.97341288022471 | Eh |
| One Electron Energy | -5549.12538000751374 | Eh |
| Two Electron Energy | 2464.15196712728903 | Eh |
| Potential Energy | -1832.77692992513130 | Eh |
| Kinetic Energy | 914.09085768815601 | Eh |
| Virial Ratio | 2.00502708730776 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.612244084 | -3.753193868 | 3.859050216 |
| y | -0.309386424 | -0.072897133 | -0.382283557 |
| z | -2.647930591 | 4.075861619 | 1.427931028 |
| μ [Debye] | 10.503931047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.68607224 | Eh |
| Dispersion correction | -0.0399853 | Eh |
| Final Single Point Energy | -918.72607999 | Eh |
| Nuclear Repulsion | 2166.28736438 | Eh |
| Zero point vibrational energy | 0.55193799 | Eh |
| Total enthalpy | -918.1439731 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04673526 | Eh |
| Rotational entropy | 0.01638086 | Eh |
| Translational entropy | 0.02049841 | Eh |
| Final entropy | 0.08361453 | Eh |
| Final Gibbs free energy | -918.22758762 | Eh |
Report data
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