GENERAL INFO
| Title: | /DFT/77PD 77PD_C0157 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504975 |
| 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 | C7 | 1.458226 |
| N1 | H35 | 1.004747 |
| N1 | C17 | 1.353057 |
| N2 | H59 | 1.019175 |
| N2 | C18 | 1.467896 |
| N2 | H36 | 1.019624 |
| N2 | C8 | 1.526805 |
| C3 | C7 | 1.532582 |
| C3 | H23 | 1.093469 |
| C3 | C5 | 1.524857 |
| C3 | H24 | 1.094888 |
| C4 | H25 | 1.090809 |
| C4 | H26 | 1.092102 |
| C4 | C8 | 1.522289 |
| C4 | C6 | 1.526900 |
| C5 | H28 | 1.096056 |
| C5 | H27 | 1.094672 |
| C5 | C9 | 1.531185 |
| C6 | H30 | 1.092515 |
| C6 | H29 | 1.099389 |
| C6 | C10 | 1.534156 |
| C7 | H31 | 1.095213 |
| C7 | C11 | 1.520626 |
| C8 | C12 | 1.517310 |
| C8 | H32 | 1.090665 |
| C9 | H33 | 1.097521 |
| C9 | C14 | 1.526555 |
| C9 | C13 | 1.525638 |
| C10 | C15 | 1.525470 |
| C10 | H34 | 1.095687 |
| C10 | C16 | 1.527452 |
| C11 | H37 | 1.093013 |
| C11 | H39 | 1.088131 |
| C11 | H38 | 1.089769 |
| C12 | H40 | 1.091375 |
| C12 | H42 | 1.091046 |
| C12 | H41 | 1.088700 |
| C13 | H43 | 1.091464 |
| C13 | H45 | 1.092761 |
| C13 | H44 | 1.090698 |
| C14 | H48 | 1.090823 |
| C14 | H47 | 1.090683 |
| C14 | H46 | 1.093183 |
| C15 | H50 | 1.093271 |
| C15 | H51 | 1.090854 |
| C15 | H49 | 1.090021 |
| C16 | H53 | 1.091077 |
| C16 | H52 | 1.090040 |
| C16 | H54 | 1.093755 |
| C17 | C21 | 1.406586 |
| C17 | C19 | 1.411122 |
| C18 | C22 | 1.380550 |
| C18 | C20 | 1.387453 |
| C19 | H55 | 1.082649 |
| C19 | C20 | 1.374031 |
| C20 | H56 | 1.084062 |
| C21 | C22 | 1.379084 |
| C21 | H57 | 1.079518 |
| C22 | H58 | 1.084184 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81072522978786 | Eh |
| Nuclear Repulsion | 1855.30371251687370 | Eh |
| Electronic Energy | -2749.11444168706339 | Eh |
| One Electron Energy | -4872.29792910070955 | Eh |
| Two Electron Energy | 2123.18348741364616 | Eh |
| Potential Energy | -1783.19823873778046 | Eh |
| Kinetic Energy | 889.38751350799259 | Eh |
| Virial Ratio | 2.00497332338785 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.994366400 | 4.280942944 | 3.286576544 |
| y | -19.946892318 | 22.249005229 | 2.302112911 |
| z | -8.332386382 | 9.454312818 | 1.121926436 |
| μ [Debye] | 10.590494677 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6518.971881160 | -6569.530753597 | -50.558872438 |
| yy | 2847.182870182 | -2929.424918154 | -82.242047972 |
| zz | 717.621244616 | -814.038209094 | -96.416964479 |
| xy | 771.364841115 | -760.930536571 | 10.434304544 |
| xz | 695.462141917 | -686.090012844 | 9.372129073 |
| yz | 873.465693535 | -869.447498989 | 4.018194546 |
| 1/3 trace | -76.405962 |
| Anisotropy | 47.879332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81072523 | Eh |
| Dispersion correction | -0.02897096 | Eh |
| Final Single Point Energy | -893.84149673 | Eh |
| Nuclear Repulsion | 1855.30371252 | Eh |
| Zero point vibrational energy | 0.54929175 | Eh |
| Total enthalpy | -893.26526349 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04225256 | Eh |
| Rotational entropy | 0.01681951 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07952511 | Eh |
| Final Gibbs free energy | -893.34478861 | Eh |
Report data
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