GENERAL INFO
| Title: | /DFT/77PD 77PD_C0292 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504981 |
| 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 | 1.350896 |
| N1 | H35 | 1.004672 |
| N1 | C7 | 1.456231 |
| N2 | H36 | 1.019815 |
| N2 | C18 | 1.467576 |
| N2 | H59 | 1.018927 |
| N2 | C8 | 1.525779 |
| C3 | H24 | 1.095594 |
| C3 | C7 | 1.526789 |
| C3 | H23 | 1.091445 |
| C3 | C5 | 1.528444 |
| C4 | H25 | 1.092886 |
| C4 | C8 | 1.521960 |
| C4 | C6 | 1.527546 |
| C4 | H26 | 1.090788 |
| C5 | C9 | 1.531838 |
| C5 | H28 | 1.094254 |
| C5 | H27 | 1.094319 |
| C6 | C10 | 1.532327 |
| C6 | H30 | 1.093974 |
| C6 | H29 | 1.098934 |
| C7 | C11 | 1.525562 |
| C7 | H31 | 1.093465 |
| C8 | C12 | 1.517389 |
| C8 | H32 | 1.090619 |
| C9 | C14 | 1.526048 |
| C9 | H33 | 1.097137 |
| C9 | C13 | 1.526390 |
| C10 | C16 | 1.525298 |
| C10 | H34 | 1.096861 |
| C10 | C15 | 1.526358 |
| C11 | H38 | 1.091191 |
| C11 | H37 | 1.090279 |
| C11 | H39 | 1.090791 |
| C12 | H41 | 1.091065 |
| C12 | H40 | 1.088717 |
| C12 | H42 | 1.091401 |
| C13 | H44 | 1.092824 |
| C13 | H43 | 1.090746 |
| C13 | H45 | 1.091462 |
| C14 | H46 | 1.091618 |
| C14 | H48 | 1.090915 |
| C14 | H47 | 1.092593 |
| C15 | H50 | 1.093036 |
| C15 | H51 | 1.090670 |
| C15 | H49 | 1.089907 |
| C16 | H54 | 1.092564 |
| C16 | H53 | 1.091942 |
| C16 | H52 | 1.089920 |
| C17 | C21 | 1.407460 |
| C17 | C19 | 1.411633 |
| C18 | C22 | 1.381381 |
| C18 | C20 | 1.387526 |
| C19 | H55 | 1.082653 |
| C19 | C20 | 1.373340 |
| C20 | H56 | 1.084397 |
| C21 | C22 | 1.379946 |
| C21 | H57 | 1.079584 |
| C22 | H58 | 1.084624 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80897778025303 | Eh |
| Nuclear Repulsion | 1853.80827645491877 | Eh |
| Electronic Energy | -2747.61725741045348 | Eh |
| One Electron Energy | -4869.23726556097336 | Eh |
| Two Electron Energy | 2121.62000815051988 | Eh |
| Potential Energy | -1783.21010738669452 | Eh |
| Kinetic Energy | 889.40112960644149 | Eh |
| Virial Ratio | 2.00495597321285 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.189901838 | -0.226194700 | 2.963707138 |
| y | -17.624824893 | 19.833013604 | 2.208188711 |
| z | -1.670009496 | 2.321539677 | 0.651530182 |
| μ [Debye] | 9.539076650 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7202.910601609 | -7254.003441512 | -51.092839903 |
| yy | 2270.462651416 | -2354.580219272 | -84.117567857 |
| zz | 1136.073405348 | -1232.436571944 | -96.363166596 |
| xy | 43.902871363 | -34.000866660 | 9.902004703 |
| xz | 1209.545262882 | -1202.538772629 | 7.006490253 |
| yz | 213.305434756 | -214.383159344 | -1.077724588 |
| 1/3 trace | -77.191191 |
| Anisotropy | 45.715437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80897778 | Eh |
| Dispersion correction | -0.02817788 | Eh |
| Final Single Point Energy | -893.84112291 | Eh |
| Nuclear Repulsion | 1853.80827645 | Eh |
| Zero point vibrational energy | 0.54913927 | Eh |
| Total enthalpy | -893.26500666 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04255137 | Eh |
| Rotational entropy | 0.01686738 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.0798718 | Eh |
| Final Gibbs free energy | -893.34487846 | Eh |
Report data
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