GENERAL INFO
| Title: | /Stoichiometric_Na IIITSNa |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486455 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C19H38N3Na |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.379348 |
| C1 | H24 | 1.085628 |
| C1 | H25 | 1.077831 |
| C2 | C3 | 1.411312 |
| C2 | H26 | 1.090410 |
| C3 | C4 | 1.515630 |
| C3 | C5 | 1.399245 |
| C4 | H31 | 1.095167 |
| C4 | H32 | 1.095231 |
| C4 | H30 | 1.093654 |
| C5 | H27 | 1.092337 |
| C5 | C6 | 1.414803 |
| C6 | C7 | 1.405177 |
| C6 | H28 | 1.089329 |
| C7 | H29 | 1.091483 |
| C7 | C8 | 1.398103 |
| C8 | C10 | 1.504884 |
| C8 | C9 | 1.512262 |
| C9 | H37 | 1.093191 |
| C9 | H38 | 1.090872 |
| C9 | H36 | 1.099656 |
| C10 | H35 | 1.105571 |
| C10 | H34 | 1.092627 |
| C10 | H33 | 1.093232 |
| Na11 | C6 | 2.556780 |
| Na11 | C5 | 2.646034 |
| Na11 | N12 | 2.514174 |
| Na11 | N16 | 2.514898 |
| Na11 | N20 | 2.540033 |
| N12 | C13 | 1.457267 |
| N12 | C23 | 1.454558 |
| N12 | C14 | 1.456826 |
| C13 | H57 | 1.101763 |
| C13 | H56 | 1.089673 |
| C13 | H58 | 1.089258 |
| C14 | C15 | 1.524387 |
| C14 | H52 | 1.103326 |
| C14 | H51 | 1.093333 |
| C15 | H50 | 1.101814 |
| C15 | H49 | 1.091176 |
| C15 | N16 | 1.460122 |
| N16 | C17 | 1.456290 |
| N16 | C18 | 1.460004 |
| C17 | H61 | 1.101300 |
| C17 | H59 | 1.090177 |
| C17 | H60 | 1.090559 |
| C18 | H47 | 1.090568 |
| C18 | C19 | 1.522679 |
| C18 | H48 | 1.101964 |
| C19 | H46 | 1.103502 |
| C19 | H45 | 1.092424 |
| C19 | N20 | 1.459028 |
| N20 | C21 | 1.453871 |
| N20 | C22 | 1.458321 |
| C21 | H42 | 1.101994 |
| C21 | H43 | 1.090728 |
| C21 | H44 | 1.090734 |
| C22 | H40 | 1.101387 |
| C22 | H39 | 1.089849 |
| C22 | H41 | 1.089315 |
| C23 | H54 | 1.101570 |
| C23 | H53 | 1.091148 |
| C23 | H55 | 1.091913 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1073.42614142355183 | Eh |
| Nuclear Repulsion | 2357.41702929168878 | Eh |
| Electronic Energy | -3430.84310254641287 | Eh |
| One Electron Energy | -6150.06246985871167 | Eh |
| Two Electron Energy | 2719.21936731229880 | Eh |
| Potential Energy | -2141.03214485605668 | Eh |
| Kinetic Energy | 1067.60600343250485 | Eh |
| Virial Ratio | 2.00545157855270 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.114199882 | -4.174497687 | 3.939702195 |
| y | 0.708341366 | -0.662475812 | 0.045865555 |
| z | -2.338960106 | 3.915424691 | 1.576464584 |
| μ [Debye] | 10.786510754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1073.42614142 | Eh |
| Dispersion correction | -0.0387429 | Eh |
| Final Single Point Energy | -1073.46763085 | Eh |
| Nuclear Repulsion | 2357.41702929 | Eh |
| Zero point vibrational energy | 0.54970323 | Eh |
| Total enthalpy | -1072.88783837 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04744275 | Eh |
| Rotational entropy | 0.01644305 | Eh |
| Translational entropy | 0.02056869 | Eh |
| Final entropy | 0.0844545 | Eh |
| Final Gibbs free energy | -1072.97229286 | Eh |
Report data
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