GENERAL INFO
| Title: | /DFT/77PD 77PD_C0395 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504982 |
| 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 | 1.459325 |
| N1 | H35 | 1.005296 |
| N1 | C17 | 1.351997 |
| N2 | H59 | 1.019040 |
| N2 | C18 | 1.469516 |
| N2 | C8 | 1.533347 |
| N2 | H36 | 1.017998 |
| C3 | C7 | 1.530867 |
| C3 | H23 | 1.093900 |
| C3 | H24 | 1.093985 |
| C3 | C5 | 1.523205 |
| C4 | H25 | 1.090747 |
| C4 | H26 | 1.093806 |
| C4 | C8 | 1.519050 |
| C4 | C6 | 1.525878 |
| C5 | H28 | 1.096276 |
| C5 | H27 | 1.095758 |
| C5 | C9 | 1.531236 |
| C6 | H30 | 1.098542 |
| C6 | C10 | 1.532572 |
| C6 | H29 | 1.095651 |
| C7 | H31 | 1.092083 |
| C7 | C11 | 1.523410 |
| C8 | H32 | 1.093407 |
| C8 | C12 | 1.514168 |
| C9 | C14 | 1.526041 |
| C9 | H33 | 1.095915 |
| C9 | C13 | 1.526537 |
| C10 | H34 | 1.096826 |
| C10 | C15 | 1.525566 |
| C10 | C16 | 1.526392 |
| C11 | H37 | 1.089541 |
| C11 | H38 | 1.089102 |
| C11 | H39 | 1.092932 |
| C12 | H42 | 1.088607 |
| C12 | H41 | 1.091343 |
| C12 | H40 | 1.089459 |
| C13 | H45 | 1.093802 |
| C13 | H44 | 1.090502 |
| C13 | H43 | 1.090189 |
| C14 | H46 | 1.091624 |
| C14 | H48 | 1.090508 |
| C14 | H47 | 1.093800 |
| C15 | H49 | 1.091835 |
| C15 | H50 | 1.089840 |
| C15 | H51 | 1.092596 |
| C16 | H52 | 1.092993 |
| C16 | H54 | 1.090590 |
| C16 | H53 | 1.089861 |
| C17 | C21 | 1.411267 |
| C17 | C19 | 1.407712 |
| C18 | C22 | 1.387521 |
| C18 | C20 | 1.383258 |
| C19 | H55 | 1.078847 |
| C19 | C20 | 1.378300 |
| C20 | H56 | 1.084223 |
| C21 | H57 | 1.082700 |
| C21 | C22 | 1.373972 |
| C22 | H58 | 1.083665 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80859382634731 | Eh |
| Nuclear Repulsion | 1868.74496915541022 | Eh |
| Electronic Energy | -2762.55356791203258 | Eh |
| One Electron Energy | -4899.09251471371135 | Eh |
| Two Electron Energy | 2136.53894680167878 | Eh |
| Potential Energy | -1783.20262296428950 | Eh |
| Kinetic Energy | 889.39402913794220 | Eh |
| Virial Ratio | 2.00496356456618 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.660936694 | -2.745125201 | 1.915811493 |
| y | -8.235761013 | 7.764397549 | -0.471363464 |
| z | -11.820054378 | 14.134700216 | 2.314645838 |
| μ [Debye] | 7.730619669 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7821.688598606 | -7883.556310768 | -61.867712162 |
| yy | 1672.806702456 | -1761.564572768 | -88.757870312 |
| zz | 1597.803660830 | -1682.641277862 | -84.837617032 |
| xy | -691.160620874 | 681.019912052 | -10.140708822 |
| xz | 1237.447366506 | -1226.002380151 | 11.444986354 |
| yz | 121.952135844 | -130.468235467 | -8.516099623 |
| 1/3 trace | -78.487733 |
| Anisotropy | 39.396316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80859383 | Eh |
| Dispersion correction | -0.02785403 | Eh |
| Final Single Point Energy | -893.83977665 | Eh |
| Nuclear Repulsion | 1868.74496916 | Eh |
| Zero point vibrational energy | 0.54925195 | Eh |
| Total enthalpy | -893.26356863 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04207888 | Eh |
| Rotational entropy | 0.01689625 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07942817 | Eh |
| Final Gibbs free energy | -893.3429968 | Eh |
Report data
This HTML file
