GENERAL INFO
| Title: | /DFT/77PD 77PD_C0206 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504978 |
| 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 | 1.352523 |
| N1 | H35 | 1.005258 |
| N1 | C7 | 1.459109 |
| N2 | H59 | 1.019652 |
| N2 | H36 | 1.020429 |
| N2 | C18 | 1.467820 |
| N2 | C8 | 1.521322 |
| C3 | H23 | 1.093910 |
| C3 | H24 | 1.094020 |
| C3 | C7 | 1.530625 |
| C3 | C5 | 1.523099 |
| C4 | C6 | 1.532866 |
| C4 | H26 | 1.095587 |
| C4 | C8 | 1.526120 |
| C4 | H25 | 1.091980 |
| C5 | H28 | 1.096204 |
| C5 | H27 | 1.095804 |
| C5 | C9 | 1.531348 |
| C6 | H29 | 1.099183 |
| C6 | H30 | 1.091571 |
| C6 | C10 | 1.535593 |
| C7 | H31 | 1.092103 |
| C7 | C11 | 1.523605 |
| C8 | H32 | 1.089255 |
| C8 | C12 | 1.514470 |
| C9 | H33 | 1.095996 |
| C9 | C14 | 1.526000 |
| C9 | C13 | 1.526615 |
| C10 | C15 | 1.527521 |
| C10 | H34 | 1.095526 |
| C10 | C16 | 1.529308 |
| C11 | H37 | 1.089599 |
| C11 | H38 | 1.089139 |
| C11 | H39 | 1.092927 |
| C12 | H40 | 1.092466 |
| C12 | H42 | 1.088755 |
| C12 | H41 | 1.088206 |
| C13 | H45 | 1.090509 |
| C13 | H43 | 1.093720 |
| C13 | H44 | 1.090263 |
| C14 | H48 | 1.093588 |
| C14 | H46 | 1.090528 |
| C14 | H47 | 1.091606 |
| C15 | H50 | 1.093027 |
| C15 | H49 | 1.089990 |
| C15 | H51 | 1.090223 |
| C16 | H54 | 1.091401 |
| C16 | H53 | 1.089742 |
| C16 | H52 | 1.095820 |
| C17 | C19 | 1.411862 |
| C17 | C21 | 1.407202 |
| C18 | C20 | 1.386785 |
| C18 | C22 | 1.381607 |
| C19 | H55 | 1.082735 |
| C19 | C20 | 1.373868 |
| C20 | H56 | 1.083681 |
| C21 | H57 | 1.078870 |
| C21 | C22 | 1.379364 |
| C22 | H58 | 1.084725 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80718953299470 | Eh |
| Nuclear Repulsion | 1844.99924222163190 | Eh |
| Electronic Energy | -2738.80643459357816 | Eh |
| One Electron Energy | -4851.48053581201839 | Eh |
| Two Electron Energy | 2112.67410121844023 | Eh |
| Potential Energy | -1783.20520415396845 | Eh |
| Kinetic Energy | 889.39801462097375 | Eh |
| Virial Ratio | 2.00495748229649 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.567067359 | -0.904906711 | 2.662160647 |
| y | -6.760644599 | 6.715557623 | -0.045086975 |
| z | -4.388000530 | 5.780089375 | 1.392088845 |
| μ [Debye] | 7.636841925 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9913.892494043 | -9961.837687243 | -47.945193201 |
| yy | 1297.396363860 | -1390.243179762 | -92.846815902 |
| zz | 1465.010258213 | -1556.073633148 | -91.063374934 |
| xy | -644.182546446 | 634.444202185 | -9.738344261 |
| xz | 1779.407745824 | -1769.120565462 | 10.287180362 |
| yz | 260.821877281 | -265.918671737 | -5.096794456 |
| 1/3 trace | -77.285128 |
| Anisotropy | 51.177859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80718953 | Eh |
| Dispersion correction | -0.02807254 | Eh |
| Final Single Point Energy | -893.83868184 | Eh |
| Nuclear Repulsion | 1844.99924222 | Eh |
| Zero point vibrational energy | 0.54916227 | Eh |
| Total enthalpy | -893.26252909 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04205906 | Eh |
| Rotational entropy | 0.01695059 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.0794627 | Eh |
| Final Gibbs free energy | -893.34199179 | Eh |
Report data
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