GENERAL INFO
| Title: | /DFT/77PD 77PD_C0049 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504960 |
| 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 | 1.457571 |
| N1 | C17 | 1.351092 |
| N1 | H35 | 1.004823 |
| N2 | C18 | 1.467834 |
| N2 | H59 | 1.019005 |
| N2 | H36 | 1.019875 |
| N2 | C8 | 1.525643 |
| C3 | C7 | 1.526411 |
| C3 | H24 | 1.097449 |
| C3 | C5 | 1.524478 |
| C3 | H23 | 1.090988 |
| C4 | C8 | 1.522384 |
| C4 | H26 | 1.091933 |
| C4 | H25 | 1.091204 |
| C4 | C6 | 1.527168 |
| C5 | H27 | 1.096445 |
| C5 | H28 | 1.094439 |
| C5 | C9 | 1.530992 |
| C6 | H29 | 1.100396 |
| C6 | H30 | 1.092408 |
| C6 | C10 | 1.533607 |
| C7 | C11 | 1.526046 |
| C7 | H31 | 1.094938 |
| C8 | C12 | 1.517425 |
| C8 | H32 | 1.090511 |
| C9 | H33 | 1.096668 |
| C9 | C14 | 1.526621 |
| C9 | C13 | 1.525945 |
| C10 | H34 | 1.095613 |
| C10 | C16 | 1.526763 |
| C10 | C15 | 1.525495 |
| C11 | H37 | 1.090696 |
| C11 | H39 | 1.091260 |
| C11 | H38 | 1.090117 |
| C12 | H42 | 1.091396 |
| C12 | H40 | 1.088773 |
| C12 | H41 | 1.090938 |
| C13 | H45 | 1.091653 |
| C13 | H44 | 1.093071 |
| C13 | H43 | 1.090525 |
| C14 | H48 | 1.090522 |
| C14 | H46 | 1.093412 |
| C14 | H47 | 1.090491 |
| C15 | H50 | 1.089991 |
| C15 | H49 | 1.090855 |
| C15 | H51 | 1.093251 |
| C16 | H52 | 1.089850 |
| C16 | H54 | 1.094029 |
| C16 | H53 | 1.091115 |
| C17 | C19 | 1.411847 |
| C17 | C21 | 1.407236 |
| C18 | C20 | 1.387682 |
| C18 | C22 | 1.380962 |
| C19 | C20 | 1.373277 |
| C19 | H55 | 1.082654 |
| C20 | H56 | 1.084359 |
| C21 | H57 | 1.079604 |
| C21 | C22 | 1.379946 |
| C22 | H58 | 1.084318 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81074559904823 | Eh |
| Nuclear Repulsion | 1836.63754639036051 | Eh |
| Electronic Energy | -2730.44829492977624 | Eh |
| One Electron Energy | -4835.03024355252546 | Eh |
| Two Electron Energy | 2104.58194862274922 | Eh |
| Potential Energy | -1783.20622885224884 | Eh |
| Kinetic Energy | 889.39548325320050 | Eh |
| Virial Ratio | 2.00496434086858 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.692324374 | 4.086579755 | 3.394255381 |
| y | -15.426929862 | 17.736163856 | 2.309233994 |
| z | -1.875874774 | 2.421297422 | 0.545422648 |
| μ [Debye] | 10.526547961 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9050.430478467 | -9095.997038861 | -45.566560394 |
| yy | 1950.121739730 | -2034.073655647 | -83.951915917 |
| zz | 1279.711479704 | -1375.834069330 | -96.122589626 |
| xy | 846.368370217 | -832.529489317 | 13.838880900 |
| xz | 1658.856333598 | -1652.942301175 | 5.914032423 |
| yz | 241.356072125 | -242.929005871 | -1.572933745 |
| 1/3 trace | -75.213689 |
| Anisotropy | 52.684248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.8107456 | Eh |
| Dispersion correction | -0.02749741 | Eh |
| Final Single Point Energy | -893.84132156 | Eh |
| Nuclear Repulsion | 1836.63754639 | Eh |
| Zero point vibrational energy | 0.5489827 | Eh |
| Total enthalpy | -893.26528609 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04231832 | Eh |
| Rotational entropy | 0.01698508 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07975645 | Eh |
| Final Gibbs free energy | -893.34504254 | Eh |
Report data
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