GENERAL INFO
| Title: | /DFT/77PD 77PD_C0284 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504980 |
| 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 | 1.351038 |
| N1 | H35 | 1.005016 |
| N1 | C7 | 1.457983 |
| N2 | H59 | 1.019245 |
| N2 | C18 | 1.466967 |
| N2 | H36 | 1.019708 |
| N2 | C8 | 1.528921 |
| C3 | H23 | 1.091000 |
| C3 | C7 | 1.526139 |
| C3 | H24 | 1.097553 |
| C3 | C5 | 1.524492 |
| C4 | H25 | 1.090533 |
| C4 | H26 | 1.096715 |
| C4 | C6 | 1.529455 |
| C4 | C8 | 1.527845 |
| C5 | H27 | 1.096352 |
| C5 | C9 | 1.531018 |
| C5 | H28 | 1.094357 |
| C6 | H29 | 1.095523 |
| C6 | H30 | 1.090927 |
| C6 | C10 | 1.529541 |
| C7 | H31 | 1.094691 |
| C7 | C11 | 1.526303 |
| C8 | H32 | 1.091351 |
| C8 | C12 | 1.517566 |
| C9 | C13 | 1.525914 |
| C9 | H33 | 1.096736 |
| C9 | C14 | 1.526675 |
| C10 | C16 | 1.526178 |
| C10 | C15 | 1.525552 |
| C10 | H34 | 1.097515 |
| C11 | H39 | 1.091419 |
| C11 | H37 | 1.090993 |
| C11 | H38 | 1.090043 |
| C12 | H41 | 1.091872 |
| C12 | H40 | 1.092474 |
| C12 | H42 | 1.088224 |
| C13 | H44 | 1.090514 |
| C13 | H45 | 1.093017 |
| C13 | H43 | 1.091602 |
| C14 | H47 | 1.090578 |
| C14 | H46 | 1.090484 |
| C14 | H48 | 1.093390 |
| C15 | H50 | 1.092307 |
| C15 | H51 | 1.090226 |
| C15 | H49 | 1.092649 |
| C16 | H54 | 1.092975 |
| C16 | H52 | 1.090099 |
| C16 | H53 | 1.091248 |
| C17 | C19 | 1.410145 |
| C17 | C21 | 1.409233 |
| C18 | C20 | 1.385479 |
| C18 | C22 | 1.382287 |
| C19 | H55 | 1.082548 |
| C19 | C20 | 1.374330 |
| C20 | H56 | 1.084345 |
| C21 | H57 | 1.079641 |
| C21 | C22 | 1.378546 |
| C22 | H58 | 1.084448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80694804498251 | Eh |
| Nuclear Repulsion | 1869.10037997494601 | Eh |
| Electronic Energy | -2762.90733576043067 | Eh |
| One Electron Energy | -4900.04001165545014 | Eh |
| Two Electron Energy | 2137.13267589501947 | Eh |
| Potential Energy | -1783.20862242354838 | Eh |
| Kinetic Energy | 889.40167437856587 | Eh |
| Virial Ratio | 2.00495307552630 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.861401894 | 9.913568625 | 4.052166731 |
| y | -4.466330908 | 5.386798833 | 0.920467925 |
| z | 8.064785973 | -9.323907581 | -1.259121608 |
| μ [Debye] | 11.036410708 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9432.484075794 | -9474.102138413 | -41.618062620 |
| yy | 721.670487399 | -814.968882936 | -93.298395537 |
| zz | 1814.828195549 | -1906.424122363 | -91.595926815 |
| xy | 700.749832445 | -690.277124664 | 10.472707780 |
| xz | 1497.341354669 | -1508.813619989 | -11.472265321 |
| yz | -224.131272724 | 223.759124122 | -0.372148603 |
| 1/3 trace | -75.504128 |
| Anisotropy | 57.533103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80694804 | Eh |
| Dispersion correction | -0.02845468 | Eh |
| Final Single Point Energy | -893.8386471 | Eh |
| Nuclear Repulsion | 1869.10037997 | Eh |
| Zero point vibrational energy | 0.54896587 | Eh |
| Total enthalpy | -893.26262103 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0422207 | Eh |
| Rotational entropy | 0.01686303 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07953678 | Eh |
| Final Gibbs free energy | -893.34215781 | Eh |
Report data
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