GENERAL INFO
| Title: | /Stoichiometric_Na IINa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486452 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57N4Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.093951 |
| C1 | C6 | 1.524999 |
| C1 | C2 | 1.536181 |
| C1 | H30 | 1.094888 |
| C2 | C39 | 1.526720 |
| C2 | N3 | 1.488654 |
| C2 | C38 | 1.532147 |
| N3 | C4 | 1.483159 |
| N3 | H70 | 1.021616 |
| C4 | C36 | 1.530545 |
| C4 | C37 | 1.526267 |
| C4 | C5 | 1.538982 |
| C5 | C6 | 1.524306 |
| C5 | H34 | 1.094225 |
| C5 | H35 | 1.093482 |
| C6 | H32 | 1.092391 |
| C6 | H33 | 1.094643 |
| N8 | C11 | 1.459074 |
| N8 | C9 | 1.456462 |
| N8 | C10 | 1.457810 |
| C9 | H53 | 1.089592 |
| C9 | H54 | 1.101789 |
| C9 | H52 | 1.088920 |
| C10 | H50 | 1.101421 |
| C10 | H51 | 1.090736 |
| C10 | H49 | 1.089265 |
| C11 | H60 | 1.103718 |
| C11 | H59 | 1.092656 |
| C11 | C12 | 1.520426 |
| C12 | H62 | 1.089179 |
| C12 | H61 | 1.102133 |
| C12 | N13 | 1.460328 |
| N13 | C18 | 1.453417 |
| N13 | C14 | 1.459477 |
| C14 | H57 | 1.103097 |
| C14 | C15 | 1.518184 |
| C14 | H58 | 1.092405 |
| C15 | H55 | 1.091842 |
| C15 | H56 | 1.103087 |
| C15 | N16 | 1.457928 |
| N16 | C19 | 1.456027 |
| N16 | C17 | 1.457108 |
| C17 | H41 | 1.090301 |
| C17 | H40 | 1.101940 |
| C17 | H42 | 1.087096 |
| C18 | H47 | 1.089035 |
| C18 | H48 | 1.088676 |
| C18 | H46 | 1.102048 |
| C19 | H44 | 1.090366 |
| C19 | H43 | 1.101904 |
| C19 | H45 | 1.090641 |
| C20 | H71 | 1.085643 |
| C20 | C21 | 1.406324 |
| C20 | C25 | 1.437682 |
| C21 | C22 | 1.376996 |
| C21 | H72 | 1.093265 |
| C22 | C28 | 1.501105 |
| C22 | C23 | 1.440062 |
| C23 | C24 | 1.343798 |
| C23 | H76 | 1.090769 |
| C24 | H77 | 1.082388 |
| C24 | H78 | 1.084021 |
| C25 | H69 | 1.092449 |
| C25 | C26 | 1.350325 |
| C26 | C27 | 1.500783 |
| C26 | C29 | 1.504363 |
| C27 | H68 | 1.092521 |
| C27 | H67 | 1.098405 |
| C27 | H66 | 1.096820 |
| C28 | H73 | 1.096807 |
| C28 | H75 | 1.090268 |
| C28 | H74 | 1.095243 |
| C29 | H63 | 1.094474 |
| C29 | H64 | 1.096889 |
| C29 | H65 | 1.094648 |
| C36 | H85 | 1.092637 |
| C36 | H86 | 1.091989 |
| C36 | H87 | 1.087302 |
| C37 | H88 | 1.092776 |
| C37 | H90 | 1.091671 |
| C37 | H89 | 1.091170 |
| C38 | H83 | 1.087645 |
| C38 | H84 | 1.091784 |
| C38 | H82 | 1.087596 |
| C39 | H80 | 1.094257 |
| C39 | H81 | 1.091195 |
| C39 | H79 | 1.090667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1482.65131795899970 | Eh |
| Nuclear Repulsion | 4200.93194357347238 | Eh |
| Electronic Energy | -5683.58328669525145 | Eh |
| One Electron Energy | -10377.74328630592572 | Eh |
| Two Electron Energy | 4694.15999961067428 | Eh |
| Potential Energy | -2957.12144880206233 | Eh |
| Kinetic Energy | 1474.47013084306241 | Eh |
| Virial Ratio | 2.00554856076417 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.647496612 | 2.504314961 | -4.143181652 |
| y | 0.567874746 | -0.558685084 | 0.009189662 |
| z | -2.343191589 | 3.674094633 | 1.330903044 |
| μ [Debye] | 11.061156572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1482.65131796 | Eh |
| Dispersion correction | -0.06610619 | Eh |
| Final Single Point Energy | -1482.72149246 | Eh |
| Nuclear Repulsion | 4200.93194357 | Eh |
| Zero point vibrational energy | 0.82359532 | Eh |
| Total enthalpy | -1481.85340761 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0736373 | Eh |
| Rotational entropy | 0.0174591 | Eh |
| Translational entropy | 0.02107137 | Eh |
| Final entropy | 0.11216777 | Eh |
| Final Gibbs free energy | -1481.96557537 | Eh |
Report data
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