GENERAL INFO
| Title: | /DFT/77PD 77PD_C0046 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504959 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Hail, Mylena |
| Formula: | C20H37N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C17 | 1.358604 |
| N1 | H35 | 1.006856 |
| N1 | C7 | 1.462769 |
| N2 | H59 | 1.019031 |
| N2 | H36 | 1.019814 |
| N2 | C18 | 1.466922 |
| N2 | C8 | 1.527486 |
| C3 | H24 | 1.095350 |
| C3 | C7 | 1.533356 |
| C3 | H23 | 1.092260 |
| C3 | C5 | 1.527644 |
| C4 | H25 | 1.091549 |
| C4 | C8 | 1.522579 |
| C4 | C6 | 1.527407 |
| C4 | H26 | 1.091959 |
| C5 | C9 | 1.532378 |
| C5 | H28 | 1.094311 |
| C5 | H27 | 1.094906 |
| C6 | C10 | 1.534085 |
| C6 | H30 | 1.092339 |
| C6 | H29 | 1.100019 |
| C7 | C11 | 1.522184 |
| C7 | H31 | 1.089638 |
| C8 | C12 | 1.517214 |
| C8 | H32 | 1.090625 |
| C9 | C13 | 1.525420 |
| C9 | H33 | 1.096007 |
| C9 | C14 | 1.526441 |
| C10 | H34 | 1.095840 |
| C10 | C16 | 1.526862 |
| C10 | C15 | 1.525352 |
| C11 | H39 | 1.090052 |
| C11 | H38 | 1.089436 |
| C11 | H37 | 1.091865 |
| C12 | H40 | 1.090993 |
| C12 | H41 | 1.091363 |
| C12 | H42 | 1.088766 |
| C13 | H45 | 1.091123 |
| C13 | H44 | 1.090826 |
| C13 | H43 | 1.092655 |
| C14 | H48 | 1.092414 |
| C14 | H47 | 1.093118 |
| C14 | H46 | 1.091896 |
| C15 | H51 | 1.090788 |
| C15 | H50 | 1.093187 |
| C15 | H49 | 1.090070 |
| C16 | H53 | 1.093876 |
| C16 | H52 | 1.091444 |
| C16 | H54 | 1.090135 |
| C17 | C21 | 1.406144 |
| C17 | C19 | 1.409433 |
| C18 | C20 | 1.385724 |
| C18 | C22 | 1.381463 |
| C19 | C20 | 1.375402 |
| C19 | H55 | 1.082746 |
| C20 | H56 | 1.084245 |
| C21 | H57 | 1.079716 |
| C21 | C22 | 1.378038 |
| C22 | H58 | 1.084026 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80731163829512 | Eh |
| Nuclear Repulsion | 1923.75100857001280 | Eh |
| Electronic Energy | -2817.55832052394226 | Eh |
| One Electron Energy | -5008.82542761684363 | Eh |
| Two Electron Energy | 2191.26710709290137 | Eh |
| Potential Energy | -1783.21471083124152 | Eh |
| Kinetic Energy | 889.40739919294629 | Eh |
| Virial Ratio | 2.00494701578752 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.559581883 | -1.888280668 | 2.671301215 |
| y | -18.375725636 | 20.313171380 | 1.937445744 |
| z | -5.048803135 | 5.332672630 | 0.283869495 |
| μ [Debye] | 8.418735843 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5313.317674953 | -5370.310494014 | -56.992819062 |
| yy | 2200.605269813 | -2285.530373313 | -84.925103500 |
| zz | 785.004883680 | -882.545580595 | -97.540696915 |
| xy | -263.836792883 | 272.110442934 | 8.273650052 |
| xz | 141.094490460 | -138.738645367 | 2.355845093 |
| yz | 225.806065724 | -227.201963683 | -1.395897958 |
| 1/3 trace | -79.81954 |
| Anisotropy | 38.982092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80731164 | Eh |
| Dispersion correction | -0.03367053 | Eh |
| Final Single Point Energy | -893.84236565 | Eh |
| Nuclear Repulsion | 1923.75100857 | Eh |
| Zero point vibrational energy | 0.54978147 | Eh |
| Total enthalpy | -893.2660094 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04083603 | Eh |
| Rotational entropy | 0.01657048 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07785955 | Eh |
| Final Gibbs free energy | -893.34386894 | Eh |
Report data
This HTML file
