GENERAL INFO
| Title: | /DFT/77PD 77PD_C0009 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504949 |
| 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 | H35 | 1.005220 |
| N1 | C7 | 1.459110 |
| N1 | C17 | 1.352358 |
| N2 | C8 | 1.522834 |
| N2 | H59 | 1.019702 |
| N2 | H36 | 1.019877 |
| N2 | C18 | 1.467354 |
| C3 | H23 | 1.092176 |
| C3 | H24 | 1.095961 |
| C3 | C7 | 1.530783 |
| C3 | C5 | 1.523025 |
| C4 | C8 | 1.522238 |
| C4 | H26 | 1.094599 |
| C4 | H25 | 1.092284 |
| C4 | C6 | 1.527773 |
| C5 | H27 | 1.097491 |
| C5 | C9 | 1.531209 |
| C5 | H28 | 1.094406 |
| C6 | H29 | 1.095667 |
| C6 | H30 | 1.099904 |
| C6 | C10 | 1.532887 |
| C7 | C11 | 1.523771 |
| C7 | H31 | 1.092179 |
| C8 | H32 | 1.091559 |
| C8 | C12 | 1.513574 |
| C9 | C14 | 1.526390 |
| C9 | C13 | 1.525984 |
| C9 | H33 | 1.096292 |
| C10 | C16 | 1.525334 |
| C10 | H34 | 1.095633 |
| C10 | C15 | 1.526306 |
| C11 | H39 | 1.089629 |
| C11 | H38 | 1.092907 |
| C11 | H37 | 1.089128 |
| C12 | H42 | 1.088512 |
| C12 | H41 | 1.088846 |
| C12 | H40 | 1.092640 |
| C13 | H44 | 1.090543 |
| C13 | H43 | 1.091827 |
| C13 | H45 | 1.093379 |
| C14 | H48 | 1.093527 |
| C14 | H46 | 1.090514 |
| C14 | H47 | 1.090293 |
| C15 | H50 | 1.093664 |
| C15 | H49 | 1.089760 |
| C15 | H51 | 1.090782 |
| C16 | H54 | 1.093081 |
| C16 | H53 | 1.091206 |
| C16 | H52 | 1.089796 |
| C17 | C19 | 1.412205 |
| C17 | C21 | 1.407279 |
| C18 | C22 | 1.381416 |
| C18 | C20 | 1.387020 |
| C19 | H55 | 1.082697 |
| C19 | C20 | 1.373482 |
| C20 | H56 | 1.084499 |
| C21 | C22 | 1.379653 |
| C21 | H57 | 1.078941 |
| C22 | H58 | 1.084680 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81128325496024 | Eh |
| Nuclear Repulsion | 1806.86718961111455 | Eh |
| Electronic Energy | -2700.67847441043205 | Eh |
| One Electron Energy | -4775.48928798295037 | Eh |
| Two Electron Energy | 2074.81081357251833 | Eh |
| Potential Energy | -1783.21122330954199 | Eh |
| Kinetic Energy | 889.39994005458175 | Eh |
| Virial Ratio | 2.00495990948696 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.215510822 | -3.809570590 | 2.405940231 |
| y | -5.475679187 | 5.204350683 | -0.271328504 |
| z | -6.639206583 | 7.909180244 | 1.269973660 |
| μ [Debye] | 6.949389457 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11676.177961346 | -11721.244843875 | -45.066882529 |
| yy | 724.550171803 | -816.191068353 | -91.640896551 |
| zz | 1853.252809015 | -1949.424691408 | -96.171882393 |
| xy | -486.885437178 | 478.816966707 | -8.068470471 |
| xz | 1923.348754579 | -1916.458088164 | 6.890666415 |
| yz | 179.955070734 | -180.922629506 | -0.967558771 |
| 1/3 trace | -77.626554 |
| Anisotropy | 52.356927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81128325 | Eh |
| Dispersion correction | -0.02632588 | Eh |
| Final Single Point Energy | -893.8409025 | Eh |
| Nuclear Repulsion | 1806.86718961 | Eh |
| Zero point vibrational energy | 0.54880264 | Eh |
| Total enthalpy | -893.26491847 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04261224 | Eh |
| Rotational entropy | 0.01704173 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.08010702 | Eh |
| Final Gibbs free energy | -893.34502549 | Eh |
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