GENERAL INFO
| Title: | /Stoichiometric_Li IIILi |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486446 |
| Program: | Orca 6.0.1 - 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 | C2 | 1.501742 |
| C1 | H26 | 1.091490 |
| C1 | H28 | 1.096154 |
| C1 | H27 | 1.096845 |
| C2 | C3 | 1.343962 |
| C2 | C8 | 1.501976 |
| C3 | C4 | 1.444514 |
| C3 | H29 | 1.091548 |
| C4 | C5 | 1.384366 |
| C4 | H30 | 1.084855 |
| C5 | C6 | 1.396825 |
| C5 | H31 | 1.089341 |
| C6 | C9 | 1.435909 |
| C6 | C7 | 1.505182 |
| C7 | H33 | 1.096804 |
| C7 | H34 | 1.098386 |
| C7 | H32 | 1.089757 |
| C8 | H23 | 1.097701 |
| C8 | H25 | 1.094789 |
| C8 | H24 | 1.090170 |
| C9 | C10 | 1.347522 |
| C9 | H35 | 1.091184 |
| C10 | H36 | 1.081985 |
| C10 | H37 | 1.084099 |
| Li11 | N12 | 2.236085 |
| Li11 | C5 | 2.232471 |
| N12 | C48 | 1.460910 |
| N12 | C17 | 1.458424 |
| N12 | C13 | 1.462096 |
| C13 | H49 | 1.098581 |
| C13 | H50 | 1.090980 |
| C13 | C14 | 1.518631 |
| C14 | N15 | 1.462921 |
| C14 | H52 | 1.093769 |
| C14 | H51 | 1.102991 |
| N15 | C16 | 1.455662 |
| N15 | C22 | 1.457700 |
| C16 | H56 | 1.090642 |
| C16 | H58 | 1.089301 |
| C16 | H57 | 1.101517 |
| C17 | C18 | 1.521009 |
| C17 | H46 | 1.101314 |
| C17 | H47 | 1.091662 |
| C18 | N19 | 1.458147 |
| C18 | H44 | 1.102960 |
| C18 | H45 | 1.092577 |
| N19 | C21 | 1.456192 |
| N19 | C20 | 1.456456 |
| C20 | H38 | 1.101245 |
| C20 | H39 | 1.091921 |
| C20 | H40 | 1.089353 |
| C21 | H42 | 1.090389 |
| C21 | H43 | 1.088170 |
| C21 | H41 | 1.100995 |
| C22 | H54 | 1.088447 |
| C22 | H53 | 1.089971 |
| C22 | H55 | 1.100885 |
| C48 | H61 | 1.100416 |
| C48 | H59 | 1.091006 |
| C48 | H60 | 1.088917 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.70707799485342 | Eh |
| Nuclear Repulsion | 2128.91494296156952 | Eh |
| Electronic Energy | -3047.62197594891040 | Eh |
| One Electron Energy | -5473.88334058377222 | Eh |
| Two Electron Energy | 2426.26136463486182 | Eh |
| Potential Energy | -1832.15701408144378 | Eh |
| Kinetic Energy | 913.44993608659036 | Eh |
| Virial Ratio | 2.00575526003186 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.995303781 | -1.536396653 | 0.458907128 |
| y | -6.133062767 | 2.928440959 | -3.204621808 |
| z | 4.661252131 | -4.909572118 | -0.248319986 |
| μ [Debye] | 8.252768171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.70707799 | Eh |
| Dispersion correction | -0.03799329 | Eh |
| Final Single Point Energy | -918.74780108 | Eh |
| Nuclear Repulsion | 2128.91494296 | Eh |
| Zero point vibrational energy | 0.55185225 | Eh |
| Total enthalpy | -918.16536405 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04787121 | Eh |
| Rotational entropy | 0.01646034 | Eh |
| Translational entropy | 0.02049841 | Eh |
| Final entropy | 0.08482996 | Eh |
| Final Gibbs free energy | -918.25019402 | Eh |
Report data
This HTML file
