GENERAL INFO
| Title: | /Stoichiometric_Na NaTMPPMDETA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486440 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C18H41N4Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.446314 |
| C1 | C29 | 1.534973 |
| C1 | C6 | 1.543806 |
| C1 | C28 | 1.551650 |
| N2 | C3 | 1.445590 |
| C3 | C4 | 1.544283 |
| C3 | C26 | 1.551213 |
| C3 | C27 | 1.534522 |
| C4 | C5 | 1.522355 |
| C4 | H24 | 1.096344 |
| C4 | H25 | 1.096982 |
| C5 | H23 | 1.095343 |
| C5 | H22 | 1.094281 |
| C5 | C6 | 1.522431 |
| C6 | H21 | 1.096368 |
| C6 | H20 | 1.096889 |
| Na7 | N16 | 2.521017 |
| Na7 | N8 | 2.515445 |
| Na7 | N2 | 2.212402 |
| N8 | C19 | 1.454164 |
| N8 | C10 | 1.457621 |
| N8 | C9 | 1.455803 |
| C9 | H40 | 1.101580 |
| C9 | H41 | 1.090737 |
| C9 | H39 | 1.090343 |
| C10 | H49 | 1.091888 |
| C10 | H50 | 1.103310 |
| C10 | C11 | 1.523506 |
| C11 | H51 | 1.102952 |
| C11 | H52 | 1.090382 |
| C11 | N12 | 1.459031 |
| N12 | C14 | 1.460563 |
| N12 | C13 | 1.455066 |
| C13 | H36 | 1.089883 |
| C13 | H37 | 1.101911 |
| C13 | H38 | 1.090243 |
| C14 | C15 | 1.524394 |
| C14 | H47 | 1.102963 |
| C14 | H48 | 1.091303 |
| C15 | H45 | 1.093449 |
| C15 | N16 | 1.453855 |
| C15 | H46 | 1.104172 |
| N16 | C18 | 1.452770 |
| N16 | C17 | 1.457042 |
| C17 | H33 | 1.101945 |
| C17 | H35 | 1.090290 |
| C17 | H34 | 1.090856 |
| C18 | H32 | 1.090650 |
| C18 | H31 | 1.092029 |
| C18 | H30 | 1.102092 |
| C19 | H44 | 1.101937 |
| C19 | H42 | 1.090844 |
| C19 | H43 | 1.090885 |
| C26 | H54 | 1.089351 |
| C26 | H53 | 1.095500 |
| C26 | H55 | 1.093352 |
| C27 | H56 | 1.093691 |
| C27 | H57 | 1.096384 |
| C27 | H58 | 1.094572 |
| C28 | H59 | 1.095571 |
| C28 | H60 | 1.092779 |
| C28 | H61 | 1.089234 |
| C29 | H62 | 1.093718 |
| C29 | H63 | 1.095336 |
| C29 | H64 | 1.096998 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1091.96399803493500 | Eh |
| Nuclear Repulsion | 2427.64167743602229 | Eh |
| Electronic Energy | -3519.60562432204551 | Eh |
| One Electron Energy | -6317.13215182043132 | Eh |
| Two Electron Energy | 2797.52652749838580 | Eh |
| Potential Energy | -2178.53355676626597 | Eh |
| Kinetic Energy | 1086.56955873133097 | Eh |
| Virial Ratio | 2.00496465160491 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.004228391 | -3.195964596 | -2.191736205 |
| y | -0.625212986 | -1.191402010 | -1.816614996 |
| z | -2.861109324 | 5.265679591 | 2.404570268 |
| μ [Debye] | 9.471653357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1091.96399803 | Eh |
| Dispersion correction | -0.03901559 | Eh |
| Final Single Point Energy | -1092.0030402 | Eh |
| Nuclear Repulsion | 2427.64167744 | Eh |
| Zero point vibrational energy | 0.58700954 | Eh |
| Total enthalpy | -1091.38551699 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0479082 | Eh |
| Rotational entropy | 0.01653657 | Eh |
| Translational entropy | 0.02058997 | Eh |
| Final entropy | 0.08503475 | Eh |
| Final Gibbs free energy | -1091.47055173 | Eh |
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