GENERAL INFO
| Title: | /DFT/77PD 77PD_C0008 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504948 |
| 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 | 1.352614 |
| N1 | H35 | 1.005197 |
| N1 | C7 | 1.459115 |
| N2 | H36 | 1.019908 |
| N2 | C18 | 1.467550 |
| N2 | H59 | 1.019635 |
| N2 | C8 | 1.521788 |
| C3 | H24 | 1.095917 |
| C3 | C7 | 1.530880 |
| C3 | C5 | 1.523098 |
| C3 | H23 | 1.092187 |
| C4 | H25 | 1.090824 |
| C4 | H26 | 1.094960 |
| C4 | C8 | 1.523172 |
| C4 | C6 | 1.531033 |
| C5 | H27 | 1.097484 |
| C5 | C9 | 1.531090 |
| C5 | H28 | 1.094442 |
| C6 | C10 | 1.533501 |
| C6 | H30 | 1.092827 |
| C6 | H29 | 1.098393 |
| C7 | H31 | 1.092167 |
| C7 | C11 | 1.523671 |
| C8 | C12 | 1.513639 |
| C8 | H32 | 1.090525 |
| C9 | C14 | 1.526379 |
| C9 | H33 | 1.096275 |
| C9 | C13 | 1.526048 |
| C10 | H34 | 1.099968 |
| C10 | C16 | 1.526023 |
| C10 | C15 | 1.526222 |
| C11 | H39 | 1.089606 |
| C11 | H38 | 1.092926 |
| C11 | H37 | 1.089118 |
| C12 | H40 | 1.088629 |
| C12 | H42 | 1.088763 |
| C12 | H41 | 1.092641 |
| C13 | H44 | 1.090550 |
| C13 | H43 | 1.091954 |
| C13 | H45 | 1.093443 |
| C14 | H47 | 1.090256 |
| C14 | H48 | 1.093525 |
| C14 | H46 | 1.090525 |
| C15 | H50 | 1.092345 |
| C15 | H51 | 1.091555 |
| C15 | H49 | 1.089795 |
| C16 | H53 | 1.091620 |
| C16 | H54 | 1.091980 |
| C16 | H52 | 1.089907 |
| C17 | C21 | 1.408569 |
| C17 | C19 | 1.410715 |
| C18 | C22 | 1.382843 |
| C18 | C20 | 1.385350 |
| C19 | H55 | 1.082640 |
| C19 | C20 | 1.374789 |
| C20 | H56 | 1.084544 |
| C21 | C22 | 1.378288 |
| C21 | H57 | 1.078964 |
| C22 | H58 | 1.084639 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81035154329288 | Eh |
| Nuclear Repulsion | 1858.30457539621398 | Eh |
| Electronic Energy | -2752.11493221286992 | Eh |
| One Electron Energy | -4878.04033446335598 | Eh |
| Two Electron Energy | 2125.92540225048606 | Eh |
| Potential Energy | -1783.20540692346640 | Eh |
| Kinetic Energy | 889.39505538017363 | Eh |
| Virial Ratio | 2.00496438127962 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.474834324 | -0.721960743 | 2.752873582 |
| y | -14.961001728 | 16.435853090 | 1.474851362 |
| z | -6.703850704 | 7.342057460 | 0.638206756 |
| μ [Debye] | 8.102240727 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8307.338559553 | -8355.832807301 | -48.494247747 |
| yy | 1734.835756955 | -1821.773495910 | -86.937738955 |
| zz | 1419.775300025 | -1517.360583511 | -97.585283486 |
| xy | -408.873940072 | 408.806365449 | -0.067574623 |
| xz | 1113.638623027 | -1111.336623864 | 2.301999162 |
| yz | 367.067274814 | -367.612583994 | -0.545309179 |
| 1/3 trace | -77.672423 |
| Anisotropy | 44.915525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81035154 | Eh |
| Dispersion correction | -0.02781262 | Eh |
| Final Single Point Energy | -893.8412886 | Eh |
| Nuclear Repulsion | 1858.3045754 | Eh |
| Zero point vibrational energy | 0.54912651 | Eh |
| Total enthalpy | -893.2652018 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04193509 | Eh |
| Rotational entropy | 0.01693166 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07931979 | Eh |
| Final Gibbs free energy | -893.34452159 | Eh |
Report data
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