GENERAL INFO
| Title: | /Stoichiometric_Na ITSNa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486451 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57N4Na |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.540186 |
| C1 | H30 | 1.093744 |
| C1 | H31 | 1.095315 |
| C1 | C6 | 1.524297 |
| C2 | C39 | 1.531307 |
| C2 | N3 | 1.468393 |
| C2 | C38 | 1.545446 |
| N3 | C4 | 1.467180 |
| C4 | C36 | 1.544407 |
| C4 | C37 | 1.531351 |
| C4 | C5 | 1.542908 |
| C5 | H35 | 1.094859 |
| C5 | H34 | 1.095406 |
| C5 | C6 | 1.524100 |
| C6 | H32 | 1.093613 |
| C6 | H33 | 1.095069 |
| Na7 | N3 | 2.347460 |
| N8 | C11 | 1.459959 |
| N8 | C9 | 1.455557 |
| N8 | C10 | 1.458373 |
| C9 | H53 | 1.090422 |
| C9 | H54 | 1.102036 |
| C9 | H52 | 1.089534 |
| C10 | H50 | 1.101468 |
| C10 | H51 | 1.089496 |
| C10 | H49 | 1.089541 |
| C11 | H60 | 1.103950 |
| C11 | H59 | 1.092389 |
| C11 | C12 | 1.519307 |
| C12 | H61 | 1.102190 |
| C12 | N13 | 1.460777 |
| C12 | H62 | 1.090306 |
| N13 | C18 | 1.456490 |
| N13 | C14 | 1.460928 |
| C14 | H58 | 1.090729 |
| C14 | C15 | 1.520672 |
| C14 | H57 | 1.101899 |
| C15 | H55 | 1.093065 |
| C15 | H56 | 1.103357 |
| C15 | N16 | 1.458752 |
| N16 | C17 | 1.455785 |
| N16 | C19 | 1.457324 |
| C17 | H40 | 1.101648 |
| C17 | H41 | 1.091111 |
| C17 | H42 | 1.090971 |
| C18 | H48 | 1.089698 |
| C18 | H46 | 1.101551 |
| C18 | H47 | 1.089539 |
| C19 | H43 | 1.101740 |
| C19 | H44 | 1.088629 |
| C19 | H45 | 1.089321 |
| C20 | C21 | 1.462437 |
| C20 | C25 | 1.476794 |
| C20 | H71 | 1.090008 |
| C20 | H70 | 1.373842 |
| C21 | H72 | 1.091275 |
| C21 | C22 | 1.348035 |
| C22 | C23 | 1.458404 |
| C22 | C28 | 1.500952 |
| C23 | H76 | 1.088741 |
| C23 | C24 | 1.333934 |
| C24 | H78 | 1.083752 |
| C24 | H77 | 1.082665 |
| C25 | H69 | 1.093887 |
| C25 | C26 | 1.340672 |
| C26 | C27 | 1.504171 |
| C26 | C29 | 1.502642 |
| C27 | H68 | 1.091318 |
| C27 | H67 | 1.095126 |
| C27 | H66 | 1.095249 |
| C28 | H74 | 1.094827 |
| C28 | H73 | 1.093938 |
| C28 | H75 | 1.088676 |
| C29 | H64 | 1.094601 |
| C29 | H65 | 1.088903 |
| C29 | H63 | 1.095299 |
| C36 | H87 | 1.087682 |
| C36 | H85 | 1.093011 |
| C36 | H86 | 1.093894 |
| C37 | H88 | 1.093766 |
| C37 | H90 | 1.092733 |
| C37 | H89 | 1.085462 |
| C38 | H83 | 1.088052 |
| C38 | H84 | 1.093997 |
| C38 | H82 | 1.091125 |
| C39 | H81 | 1.092514 |
| C39 | H79 | 1.088535 |
| C39 | H80 | 1.096991 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1482.61368305682549 | Eh |
| Nuclear Repulsion | 4209.48695936869262 | Eh |
| Electronic Energy | -5692.10057676530960 | Eh |
| One Electron Energy | -10396.27354615731747 | Eh |
| Two Electron Energy | 4704.17296939200787 | Eh |
| Potential Energy | -2957.04584463676747 | Eh |
| Kinetic Energy | 1474.43216157994175 | Eh |
| Virial Ratio | 2.00554893042222 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.048250781 | 1.686727021 | -3.361523760 |
| y | 3.283726279 | -2.325021439 | 0.958704840 |
| z | -2.361176056 | 4.975546477 | 2.614370420 |
| μ [Debye] | 11.095141787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1482.61368306 | Eh |
| Dispersion correction | -0.06585919 | Eh |
| Final Single Point Energy | -1482.68332406 | Eh |
| Nuclear Repulsion | 4209.48695937 | Eh |
| Zero point vibrational energy | 0.81841406 | Eh |
| Total enthalpy | -1481.82130632 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07133346 | Eh |
| Rotational entropy | 0.01746501 | Eh |
| Translational entropy | 0.02107137 | Eh |
| Final entropy | 0.10986984 | Eh |
| Final Gibbs free energy | -1481.93117616 | Eh |
Report data
This HTML file
