GENERAL INFO
| Title: | /DFT/77PD 77PD_C0061 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504962 |
| 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 | 1.457641 |
| N1 | C17 | 1.350799 |
| N1 | H35 | 1.004709 |
| N2 | H59 | 1.018916 |
| N2 | C8 | 1.525631 |
| N2 | C18 | 1.468169 |
| N2 | H36 | 1.019873 |
| C3 | C7 | 1.526105 |
| C3 | H23 | 1.092731 |
| C3 | H24 | 1.095417 |
| C3 | C5 | 1.524601 |
| C4 | C8 | 1.522406 |
| C4 | H26 | 1.091966 |
| C4 | H25 | 1.091228 |
| C4 | C6 | 1.527152 |
| C5 | H28 | 1.096012 |
| C5 | C9 | 1.531056 |
| C5 | H27 | 1.094947 |
| C6 | H29 | 1.100360 |
| C6 | H30 | 1.092416 |
| C6 | C10 | 1.533616 |
| C7 | H31 | 1.095037 |
| C7 | C11 | 1.526010 |
| C8 | H32 | 1.090521 |
| C8 | C12 | 1.517467 |
| C9 | H33 | 1.096139 |
| C9 | C13 | 1.526834 |
| C9 | C14 | 1.525858 |
| C10 | C15 | 1.525495 |
| C10 | C16 | 1.526699 |
| C10 | H34 | 1.095631 |
| C11 | H38 | 1.090140 |
| C11 | H37 | 1.090730 |
| C11 | H39 | 1.091221 |
| C12 | H41 | 1.088772 |
| C12 | H42 | 1.090940 |
| C12 | H40 | 1.091394 |
| C13 | H45 | 1.090606 |
| C13 | H44 | 1.093898 |
| C13 | H43 | 1.090446 |
| C14 | H46 | 1.091308 |
| C14 | H47 | 1.093303 |
| C14 | H48 | 1.090524 |
| C15 | H50 | 1.090862 |
| C15 | H51 | 1.089993 |
| C15 | H49 | 1.093252 |
| C16 | H53 | 1.091108 |
| C16 | H52 | 1.089844 |
| C16 | H54 | 1.094029 |
| C17 | C21 | 1.408883 |
| C17 | C19 | 1.410239 |
| C18 | C22 | 1.382770 |
| C18 | C20 | 1.385977 |
| C19 | H55 | 1.082603 |
| C19 | C20 | 1.374233 |
| C20 | H56 | 1.084145 |
| C21 | C22 | 1.378925 |
| C21 | H57 | 1.079692 |
| C22 | H58 | 1.084544 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81070984056475 | Eh |
| Nuclear Repulsion | 1825.54355879302852 | Eh |
| Electronic Energy | -2719.35427861315293 | Eh |
| One Electron Energy | -4812.85214210227878 | Eh |
| Two Electron Energy | 2093.49786348912585 | Eh |
| Potential Energy | -1783.20487742603677 | Eh |
| Kinetic Energy | 889.39416758547202 | Eh |
| Virial Ratio | 2.00496578729213 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.191665812 | 1.616503499 | 2.808169311 |
| y | -4.328707395 | 4.932678937 | 0.603971543 |
| z | -7.209362006 | 9.795832331 | 2.586470325 |
| μ [Debye] | 9.824772734 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10331.712829468 | -10386.100078109 | -54.387248640 |
| yy | 997.843721417 | -1093.513927394 | -95.670205977 |
| zz | 1989.301182403 | -2065.695544184 | -76.394361780 |
| xy | 380.019335369 | -380.402881397 | -0.383546028 |
| xz | 2609.226416621 | -2585.665889713 | 23.560526908 |
| yz | 487.161410015 | -481.713718585 | 5.447691429 |
| 1/3 trace | -75.483939 |
| Anisotropy | 55.089432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81070984 | Eh |
| Dispersion correction | -0.02746488 | Eh |
| Final Single Point Energy | -893.84129353 | Eh |
| Nuclear Repulsion | 1825.54355879 | Eh |
| Zero point vibrational energy | 0.54899006 | Eh |
| Total enthalpy | -893.26523509 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04239498 | Eh |
| Rotational entropy | 0.01697467 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07982269 | Eh |
| Final Gibbs free energy | -893.34505779 | Eh |
Report data
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