GENERAL INFO
| Title: | /DFT/77PD 77PD_C0023 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504954 |
| 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 | 1.352200 |
| N1 | H35 | 1.004572 |
| N1 | C7 | 1.457626 |
| N2 | H36 | 1.020021 |
| N2 | H59 | 1.019624 |
| N2 | C18 | 1.467487 |
| N2 | C8 | 1.521867 |
| C3 | H23 | 1.093428 |
| C3 | H24 | 1.094808 |
| C3 | C5 | 1.524924 |
| C3 | C7 | 1.532140 |
| C4 | H26 | 1.094956 |
| C4 | C6 | 1.531006 |
| C4 | H25 | 1.090811 |
| C4 | C8 | 1.523237 |
| C5 | C9 | 1.531167 |
| C5 | H27 | 1.094690 |
| C5 | H28 | 1.096121 |
| C6 | H30 | 1.092829 |
| C6 | C10 | 1.533470 |
| C6 | H29 | 1.098392 |
| C7 | C11 | 1.521386 |
| C7 | H31 | 1.095287 |
| C8 | H32 | 1.090561 |
| C8 | C12 | 1.513587 |
| C9 | H33 | 1.096946 |
| C9 | C13 | 1.525779 |
| C9 | C14 | 1.526612 |
| C10 | H34 | 1.100028 |
| C10 | C16 | 1.526039 |
| C10 | C15 | 1.526203 |
| C11 | H39 | 1.089843 |
| C11 | H37 | 1.087943 |
| C11 | H38 | 1.093037 |
| C12 | H42 | 1.092631 |
| C12 | H40 | 1.088729 |
| C12 | H41 | 1.088633 |
| C13 | H44 | 1.091500 |
| C13 | H45 | 1.090629 |
| C13 | H43 | 1.092864 |
| C14 | H47 | 1.090598 |
| C14 | H48 | 1.090713 |
| C14 | H46 | 1.093295 |
| C15 | H49 | 1.089785 |
| C15 | H50 | 1.092332 |
| C15 | H51 | 1.091560 |
| C16 | H52 | 1.091975 |
| C16 | H53 | 1.089893 |
| C16 | H54 | 1.091618 |
| C17 | C19 | 1.411331 |
| C17 | C21 | 1.407302 |
| C18 | C22 | 1.381015 |
| C18 | C20 | 1.387392 |
| C19 | H55 | 1.082647 |
| C19 | C20 | 1.373453 |
| C20 | H56 | 1.084478 |
| C21 | C22 | 1.380334 |
| C21 | H57 | 1.079688 |
| C22 | H58 | 1.084674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81167892801841 | Eh |
| Nuclear Repulsion | 1811.41815673873998 | Eh |
| Electronic Energy | -2705.22983531536192 | Eh |
| One Electron Energy | -4784.44996998855459 | Eh |
| Two Electron Energy | 2079.22013467319266 | Eh |
| Potential Energy | -1783.19800058906321 | Eh |
| Kinetic Energy | 889.38632166104469 | Eh |
| Virial Ratio | 2.00497574244082 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.353584252 | 3.651184135 | 3.297599883 |
| y | 4.287513439 | -4.144080519 | 0.143432921 |
| z | -1.218539959 | 1.405193609 | 0.186653651 |
| μ [Debye] | 8.403161729 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11414.313491409 | -11457.672897626 | -43.359406217 |
| yy | 953.159583718 | -1049.846095518 | -96.686511800 |
| zz | 1866.397234813 | -1956.906232959 | -90.508998146 |
| xy | 227.143687224 | -217.743945618 | 9.399741606 |
| xz | 3042.142572061 | -3036.557993480 | 5.584578581 |
| yz | -47.782665161 | 45.783220745 | -1.999444417 |
| 1/3 trace | -76.851639 |
| Anisotropy | 54.066018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81167893 | Eh |
| Dispersion correction | -0.02709074 | Eh |
| Final Single Point Energy | -893.84171592 | Eh |
| Nuclear Repulsion | 1811.41815674 | Eh |
| Zero point vibrational energy | 0.54912221 | Eh |
| Total enthalpy | -893.26561741 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0419624 | Eh |
| Rotational entropy | 0.01698462 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07940007 | Eh |
| Final Gibbs free energy | -893.34501748 | Eh |
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