GENERAL INFO
| Title: | /DFT/77PD 77PD_C0014 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504952 |
| 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 | 1.005435 |
| N1 | C7 | 1.459453 |
| N1 | C17 | 1.352325 |
| N2 | H59 | 1.019642 |
| N2 | H36 | 1.019960 |
| N2 | C18 | 1.467257 |
| N2 | C8 | 1.521711 |
| C3 | H24 | 1.094262 |
| C3 | C5 | 1.526440 |
| C3 | C7 | 1.532601 |
| C3 | H23 | 1.092547 |
| C4 | H26 | 1.094978 |
| C4 | H25 | 1.090815 |
| C4 | C8 | 1.523205 |
| C4 | C6 | 1.530991 |
| C5 | H28 | 1.093878 |
| C5 | H27 | 1.094641 |
| C5 | C9 | 1.533704 |
| C6 | C10 | 1.533502 |
| C6 | H29 | 1.098389 |
| C6 | H30 | 1.092831 |
| C7 | C11 | 1.523719 |
| C7 | H31 | 1.090887 |
| C8 | H32 | 1.090571 |
| C8 | C12 | 1.513613 |
| C9 | C13 | 1.526634 |
| C9 | C14 | 1.525829 |
| C9 | H33 | 1.097425 |
| C10 | C16 | 1.526026 |
| C10 | H34 | 1.099976 |
| C10 | C15 | 1.526214 |
| C11 | H37 | 1.089559 |
| C11 | H39 | 1.092942 |
| C11 | H38 | 1.089206 |
| C12 | H42 | 1.092637 |
| C12 | H40 | 1.088723 |
| C12 | H41 | 1.088632 |
| C13 | H44 | 1.092561 |
| C13 | H43 | 1.090677 |
| C13 | H45 | 1.090546 |
| C14 | H47 | 1.092638 |
| C14 | H46 | 1.092762 |
| C14 | H48 | 1.090967 |
| C15 | H49 | 1.092347 |
| C15 | H50 | 1.091551 |
| C15 | H51 | 1.089789 |
| C16 | H54 | 1.091979 |
| C16 | H52 | 1.089899 |
| C16 | H53 | 1.091622 |
| C17 | C21 | 1.407132 |
| C17 | C19 | 1.412427 |
| C18 | C22 | 1.381260 |
| C18 | C20 | 1.386993 |
| C19 | H55 | 1.082708 |
| C19 | C20 | 1.373510 |
| C20 | H56 | 1.084517 |
| C21 | C22 | 1.379577 |
| C21 | H57 | 1.078861 |
| C22 | H58 | 1.084707 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80857231284176 | Eh |
| Nuclear Repulsion | 1866.88690377930675 | Eh |
| Electronic Energy | -2760.69547906131402 | Eh |
| One Electron Energy | -4895.06000149947158 | Eh |
| Two Electron Energy | 2134.36452243815756 | Eh |
| Potential Energy | -1783.21268317498925 | Eh |
| Kinetic Energy | 889.40411086214749 | Eh |
| Virial Ratio | 2.00495214874420 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.876540030 | -2.256271055 | 2.620268975 |
| y | 1.903750469 | -2.350777328 | -0.447026858 |
| z | -4.069492259 | 4.162889075 | 0.093396817 |
| μ [Debye] | 6.760592823 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9590.088983513 | -9636.837096715 | -46.748113201 |
| yy | 815.979191932 | -914.087711025 | -98.108519093 |
| zz | 1688.254997711 | -1779.014973156 | -90.759975445 |
| xy | 121.657939351 | -121.235248566 | 0.422690785 |
| xz | 1777.631274648 | -1778.564517846 | -0.933243198 |
| yz | -87.806615565 | 90.486925032 | 2.680309466 |
| 1/3 trace | -78.538869 |
| Anisotropy | 48.364958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80857231 | Eh |
| Dispersion correction | -0.02913588 | Eh |
| Final Single Point Energy | -893.84121012 | Eh |
| Nuclear Repulsion | 1866.88690378 | Eh |
| Zero point vibrational energy | 0.54929924 | Eh |
| Total enthalpy | -893.26509428 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04144521 | Eh |
| Rotational entropy | 0.01685694 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07875519 | Eh |
| Final Gibbs free energy | -893.34384947 | Eh |
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