GENERAL INFO
| Title: | /Stoichiometric_Na IIINa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486453 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C19H38N3Na |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H29 | 1.096290 |
| C1 | H27 | 1.091392 |
| C1 | C2 | 1.501807 |
| C1 | H28 | 1.097222 |
| C2 | C4 | 1.344491 |
| C2 | C3 | 1.501842 |
| C3 | H24 | 1.098395 |
| C3 | H26 | 1.094843 |
| C3 | H25 | 1.090070 |
| C4 | C5 | 1.443597 |
| C4 | H30 | 1.091730 |
| C5 | C6 | 1.386049 |
| C5 | H31 | 1.087131 |
| C6 | C7 | 1.396245 |
| C6 | H32 | 1.092247 |
| C7 | C8 | 1.431713 |
| C7 | C10 | 1.503633 |
| C8 | C9 | 1.350362 |
| C8 | H36 | 1.091358 |
| C9 | H37 | 1.082009 |
| C9 | H38 | 1.084434 |
| C10 | H34 | 1.096300 |
| C10 | H35 | 1.103562 |
| C10 | H33 | 1.089847 |
| Na11 | N20 | 2.511789 |
| Na11 | N16 | 2.494427 |
| Na11 | N12 | 2.514924 |
| Na11 | C5 | 2.628992 |
| Na11 | C6 | 2.528892 |
| N12 | C13 | 1.457277 |
| N12 | C22 | 1.454461 |
| N12 | C14 | 1.462306 |
| C13 | H54 | 1.089385 |
| C13 | H53 | 1.090981 |
| C13 | H55 | 1.101318 |
| C14 | H52 | 1.093820 |
| C14 | H51 | 1.103321 |
| C14 | C15 | 1.522748 |
| C15 | H49 | 1.100694 |
| C15 | H50 | 1.091346 |
| C15 | N16 | 1.459313 |
| N16 | C17 | 1.458591 |
| N16 | C18 | 1.456337 |
| C17 | H61 | 1.101209 |
| C17 | H59 | 1.091359 |
| C17 | H60 | 1.089398 |
| C18 | C19 | 1.524635 |
| C18 | H47 | 1.102538 |
| C18 | H48 | 1.092080 |
| C19 | N20 | 1.459391 |
| C19 | H45 | 1.103252 |
| C19 | H46 | 1.092163 |
| N20 | C21 | 1.456338 |
| N20 | C23 | 1.454870 |
| C21 | H43 | 1.090816 |
| C21 | H44 | 1.090301 |
| C21 | H42 | 1.101203 |
| C22 | H58 | 1.090468 |
| C22 | H56 | 1.090744 |
| C22 | H57 | 1.101895 |
| C23 | H40 | 1.091297 |
| C23 | H41 | 1.091502 |
| C23 | H39 | 1.101563 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1073.43562758893586 | Eh |
| Nuclear Repulsion | 2274.48066760796974 | Eh |
| Electronic Energy | -3347.91635716493738 | Eh |
| One Electron Energy | -5983.71482697929423 | Eh |
| Two Electron Energy | 2635.79846981435685 | Eh |
| Potential Energy | -2141.63203892464617 | Eh |
| Kinetic Energy | 1068.19641133571031 | Eh |
| Virial Ratio | 2.00490473118766 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.604799570 | -1.987224660 | 0.617574910 |
| y | -6.685937762 | 3.057727713 | -3.628210049 |
| z | 3.548468737 | -3.765070246 | -0.216601508 |
| μ [Debye] | 9.371007415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1073.43562759 | Eh |
| Dispersion correction | -0.03577221 | Eh |
| Final Single Point Energy | -1073.4966973 | Eh |
| Nuclear Repulsion | 2274.48066761 | Eh |
| Zero point vibrational energy | 0.54918013 | Eh |
| Total enthalpy | -1072.91578408 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05071953 | Eh |
| Rotational entropy | 0.01658228 | Eh |
| Translational entropy | 0.02056869 | Eh |
| Final entropy | 0.08787049 | Eh |
| Final Gibbs free energy | -1073.00365457 | Eh |
Report data
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