GENERAL INFO
| Title: | /DFT/77PD 77PD_C0055 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504961 |
| 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 | 1.460309 |
| N1 | H35 | 1.006215 |
| N1 | C17 | 1.355834 |
| N2 | H59 | 1.019610 |
| N2 | C18 | 1.466851 |
| N2 | H36 | 1.019938 |
| N2 | C8 | 1.522621 |
| C3 | C5 | 1.533115 |
| C3 | H23 | 1.092061 |
| C3 | H24 | 1.095225 |
| C3 | C7 | 1.534278 |
| C4 | C6 | 1.531002 |
| C4 | C8 | 1.523016 |
| C4 | H26 | 1.094965 |
| C4 | H25 | 1.090810 |
| C5 | H27 | 1.093535 |
| C5 | H28 | 1.093930 |
| C5 | C9 | 1.536053 |
| C6 | H29 | 1.098380 |
| C6 | C10 | 1.533525 |
| C6 | H30 | 1.092823 |
| C7 | C11 | 1.522772 |
| C7 | H31 | 1.090990 |
| C8 | C12 | 1.513623 |
| C8 | H32 | 1.090657 |
| C9 | C14 | 1.526228 |
| C9 | C13 | 1.525978 |
| C9 | H33 | 1.094124 |
| C10 | H34 | 1.100009 |
| C10 | C16 | 1.526027 |
| C10 | C15 | 1.526258 |
| C11 | H38 | 1.089234 |
| C11 | H37 | 1.092768 |
| C11 | H39 | 1.089288 |
| C12 | H40 | 1.092650 |
| C12 | H41 | 1.088886 |
| C12 | H42 | 1.088646 |
| C13 | H43 | 1.092852 |
| C13 | H44 | 1.093696 |
| C13 | H45 | 1.091788 |
| C14 | H46 | 1.091059 |
| C14 | H47 | 1.092580 |
| C14 | H48 | 1.090912 |
| C15 | H49 | 1.092340 |
| C15 | H50 | 1.091549 |
| C15 | H51 | 1.089786 |
| C16 | H52 | 1.091607 |
| C16 | H53 | 1.091963 |
| C16 | H54 | 1.089902 |
| C17 | C19 | 1.409250 |
| C17 | C21 | 1.407846 |
| C18 | C20 | 1.384318 |
| C18 | C22 | 1.383142 |
| C19 | C20 | 1.375443 |
| C19 | H55 | 1.082697 |
| C20 | H56 | 1.084396 |
| C21 | H57 | 1.079106 |
| C21 | C22 | 1.377894 |
| C22 | H58 | 1.084558 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80534168735733 | Eh |
| Nuclear Repulsion | 1922.05474218820973 | Eh |
| Electronic Energy | -2815.86009261983418 | Eh |
| One Electron Energy | -5005.14839136489627 | Eh |
| Two Electron Energy | 2189.28829874506209 | Eh |
| Potential Energy | -1783.21973287040782 | Eh |
| Kinetic Energy | 889.41439118305061 | Eh |
| Virial Ratio | 2.00493690067064 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.600385232 | -4.324872252 | 2.275512980 |
| y | -11.966300106 | 13.053755787 | 1.087455681 |
| z | -6.565852324 | 6.643266922 | 0.077414597 |
| μ [Debye] | 6.413451597 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7482.559373182 | -7535.163644494 | -52.604271312 |
| yy | 1071.420733508 | -1162.502018113 | -91.081284606 |
| zz | 1499.072489309 | -1595.242917941 | -96.170428633 |
| xy | -653.771029023 | 653.861346257 | 0.090317234 |
| xz | 556.335595371 | -557.956872210 | -1.621276839 |
| yz | 17.907083776 | -21.743019172 | -3.835935397 |
| 1/3 trace | -79.951995 |
| Anisotropy | 41.883747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80534169 | Eh |
| Dispersion correction | -0.03143543 | Eh |
| Final Single Point Energy | -893.84019051 | Eh |
| Nuclear Repulsion | 1922.05474219 | Eh |
| Zero point vibrational energy | 0.54945501 | Eh |
| Total enthalpy | -893.26403232 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04099103 | Eh |
| Rotational entropy | 0.01672381 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07816788 | Eh |
| Final Gibbs free energy | -893.3422002 | Eh |
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