GENERAL INFO
| Title: | /DFT/77PD 77PD_C0010 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504950 |
| 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 | 1.352281 |
| N1 | H35 | 1.005250 |
| N1 | C7 | 1.459266 |
| N2 | H59 | 1.019708 |
| N2 | H36 | 1.019913 |
| N2 | C18 | 1.467304 |
| N2 | C8 | 1.522838 |
| C3 | H23 | 1.093918 |
| C3 | H24 | 1.093987 |
| C3 | C7 | 1.530659 |
| C3 | C5 | 1.523042 |
| C4 | H26 | 1.094625 |
| C4 | C8 | 1.522226 |
| C4 | H25 | 1.092273 |
| C4 | C6 | 1.527661 |
| C5 | H28 | 1.096197 |
| C5 | H27 | 1.095819 |
| C5 | C9 | 1.531367 |
| C6 | H29 | 1.095607 |
| C6 | C10 | 1.532897 |
| C6 | H30 | 1.099944 |
| C7 | H31 | 1.092196 |
| C7 | C11 | 1.523596 |
| C8 | C12 | 1.513581 |
| C8 | H32 | 1.091581 |
| C9 | H33 | 1.095995 |
| C9 | C13 | 1.526578 |
| C9 | C14 | 1.525980 |
| C10 | C15 | 1.526294 |
| C10 | C16 | 1.525305 |
| C10 | H34 | 1.095635 |
| C11 | H38 | 1.089596 |
| C11 | H37 | 1.092918 |
| C11 | H39 | 1.089116 |
| C12 | H41 | 1.088509 |
| C12 | H40 | 1.088823 |
| C12 | H42 | 1.092644 |
| C13 | H44 | 1.090495 |
| C13 | H45 | 1.093702 |
| C13 | H43 | 1.090246 |
| C14 | H47 | 1.090521 |
| C14 | H46 | 1.093571 |
| C14 | H48 | 1.091612 |
| C15 | H51 | 1.089744 |
| C15 | H49 | 1.093677 |
| C15 | H50 | 1.090781 |
| C16 | H54 | 1.091200 |
| C16 | H53 | 1.089796 |
| C16 | H52 | 1.093085 |
| C17 | C19 | 1.412245 |
| C17 | C21 | 1.407250 |
| C18 | C22 | 1.381474 |
| C18 | C20 | 1.386989 |
| C19 | H55 | 1.082700 |
| C19 | C20 | 1.373504 |
| C20 | H56 | 1.084499 |
| C21 | C22 | 1.379558 |
| C21 | H57 | 1.078836 |
| C22 | H58 | 1.084678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81128261204105 | Eh |
| Nuclear Repulsion | 1809.39098752394784 | Eh |
| Electronic Energy | -2703.20227232884054 | Eh |
| One Electron Energy | -4780.52542283684215 | Eh |
| Two Electron Energy | 2077.32315050800162 | Eh |
| Potential Energy | -1783.21018893776181 | Eh |
| Kinetic Energy | 889.39890632572076 | Eh |
| Virial Ratio | 2.00496107680697 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.627017379 | -4.313180438 | 2.313836942 |
| y | -7.285371276 | 7.246724482 | -0.038646794 |
| z | -5.073328668 | 6.416809392 | 1.343480724 |
| μ [Debye] | 6.801518718 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11253.389189133 | -11299.575634496 | -46.186445363 |
| yy | 1075.102985435 | -1167.132387860 | -92.029402426 |
| zz | 1674.778756758 | -1769.474055664 | -94.695298905 |
| xy | -861.892631041 | 853.022510987 | -8.870120053 |
| xz | 1987.309559367 | -1978.380057465 | 8.929501902 |
| yz | 293.429832821 | -296.607825477 | -3.177992656 |
| 1/3 trace | -77.637049 |
| Anisotropy | 52.310996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81128261 | Eh |
| Dispersion correction | -0.02639328 | Eh |
| Final Single Point Energy | -893.84087856 | Eh |
| Nuclear Repulsion | 1809.39098752 | Eh |
| Zero point vibrational energy | 0.54882489 | Eh |
| Total enthalpy | -893.26486206 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0426649 | Eh |
| Rotational entropy | 0.01704134 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.08015929 | Eh |
| Final Gibbs free energy | -893.34502135 | Eh |
Report data
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