GENERAL INFO
| Title: | /Stoichiometric_Na II |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486456 |
| Program: | Orca 6.1.0 - 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 | C2 | 1.500389 |
| C1 | H24 | 1.095273 |
| C1 | H25 | 1.096835 |
| C1 | C8 | 1.547345 |
| C2 | H26 | 1.086313 |
| C2 | C3 | 1.360784 |
| C3 | C5 | 1.427647 |
| C3 | C4 | 1.513195 |
| C4 | H30 | 1.091270 |
| C4 | H31 | 1.095549 |
| C4 | H32 | 1.093208 |
| C5 | H27 | 1.085733 |
| C5 | C6 | 1.415514 |
| C6 | C7 | 1.373163 |
| C6 | H28 | 1.090574 |
| C7 | H29 | 1.088958 |
| C7 | C8 | 1.514214 |
| C8 | C10 | 1.536914 |
| C8 | C9 | 1.536409 |
| C9 | H37 | 1.093947 |
| C9 | H38 | 1.092028 |
| C9 | H36 | 1.093790 |
| C10 | H35 | 1.093803 |
| C10 | H34 | 1.095583 |
| C10 | H33 | 1.093850 |
| Na11 | C5 | 2.597866 |
| Na11 | C6 | 2.589616 |
| Na11 | N12 | 2.580154 |
| Na11 | N16 | 2.584166 |
| Na11 | N20 | 2.585560 |
| N12 | C13 | 1.456402 |
| N12 | C23 | 1.453995 |
| N12 | C14 | 1.455949 |
| C13 | H57 | 1.102080 |
| C13 | H56 | 1.089937 |
| C13 | H58 | 1.088553 |
| C14 | C15 | 1.522505 |
| C14 | H52 | 1.103625 |
| C14 | H51 | 1.093095 |
| C15 | H50 | 1.102335 |
| C15 | H49 | 1.091215 |
| C15 | N16 | 1.459716 |
| N16 | C18 | 1.459746 |
| N16 | C17 | 1.456238 |
| C17 | H61 | 1.101651 |
| C17 | H59 | 1.089422 |
| C17 | H60 | 1.090434 |
| C18 | C19 | 1.521390 |
| C18 | H48 | 1.102199 |
| C18 | H47 | 1.090283 |
| C19 | H45 | 1.092427 |
| C19 | N20 | 1.459227 |
| C19 | H46 | 1.103876 |
| N20 | C21 | 1.454368 |
| N20 | C22 | 1.457824 |
| C21 | H43 | 1.090691 |
| C21 | H42 | 1.102162 |
| C21 | H44 | 1.090515 |
| C22 | H40 | 1.101929 |
| C22 | H39 | 1.089740 |
| C22 | H41 | 1.089272 |
| C23 | H54 | 1.101981 |
| C23 | H53 | 1.090636 |
| C23 | H55 | 1.091799 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1073.46863196770505 | Eh |
| Nuclear Repulsion | 2369.86315096405906 | Eh |
| Electronic Energy | -3443.33174802011308 | Eh |
| One Electron Energy | -6175.18182688448724 | Eh |
| Two Electron Energy | 2731.85007886437415 | Eh |
| Potential Energy | -2141.70621598405933 | Eh |
| Kinetic Energy | 1068.23758401635428 | Eh |
| Virial Ratio | 2.00489689562474 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.990384200 | -4.608081160 | 3.382303041 |
| y | 0.399325125 | -0.048245436 | 0.351079689 |
| z | -2.618708307 | 3.879230952 | 1.260522645 |
| μ [Debye] | 9.218056797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1073.46863197 | Eh |
| Dispersion correction | -0.03787784 | Eh |
| Final Single Point Energy | -1073.51556559 | Eh |
| Nuclear Repulsion | 2369.86315096 | Eh |
| Zero point vibrational energy | 0.55288308 | Eh |
| Total enthalpy | -1072.93283406 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04623375 | Eh |
| Rotational entropy | 0.01641452 | Eh |
| Translational entropy | 0.02056869 | Eh |
| Final entropy | 0.08321696 | Eh |
| Final Gibbs free energy | -1073.01605102 | Eh |
Report data
This HTML file
