GENERAL INFO
| Title: | /DFT/77PD 77PD_C0037 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504957 |
| 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 | C17 | 1.351332 |
| N1 | H35 | 1.004804 |
| N1 | C7 | 1.457516 |
| N2 | C18 | 1.466857 |
| N2 | H36 | 1.021174 |
| N2 | H59 | 1.019485 |
| N2 | C8 | 1.522386 |
| C3 | H24 | 1.095405 |
| C3 | C5 | 1.524591 |
| C3 | C7 | 1.526084 |
| C3 | H23 | 1.092776 |
| C4 | C6 | 1.538875 |
| C4 | H25 | 1.089711 |
| C4 | C8 | 1.521962 |
| C4 | H26 | 1.095353 |
| C5 | H27 | 1.095043 |
| C5 | C9 | 1.531012 |
| C5 | H28 | 1.095941 |
| C6 | H29 | 1.090655 |
| C6 | H30 | 1.100681 |
| C6 | C10 | 1.532008 |
| C7 | H31 | 1.094959 |
| C7 | C11 | 1.526112 |
| C8 | H32 | 1.091300 |
| C8 | C12 | 1.513520 |
| C9 | C14 | 1.525868 |
| C9 | H33 | 1.096143 |
| C9 | C13 | 1.526783 |
| C10 | H34 | 1.095197 |
| C10 | C16 | 1.525008 |
| C10 | C15 | 1.527076 |
| C11 | H37 | 1.090685 |
| C11 | H39 | 1.091228 |
| C11 | H38 | 1.090155 |
| C12 | H40 | 1.092781 |
| C12 | H41 | 1.089162 |
| C12 | H42 | 1.088390 |
| C13 | H45 | 1.093886 |
| C13 | H43 | 1.090575 |
| C13 | H44 | 1.090462 |
| C14 | H48 | 1.093313 |
| C14 | H47 | 1.091356 |
| C14 | H46 | 1.090532 |
| C15 | H49 | 1.093729 |
| C15 | H50 | 1.089499 |
| C15 | H51 | 1.096306 |
| C16 | H53 | 1.089931 |
| C16 | H54 | 1.090432 |
| C16 | H52 | 1.093222 |
| C17 | C21 | 1.410094 |
| C17 | C19 | 1.408714 |
| C18 | C20 | 1.382693 |
| C18 | C22 | 1.385982 |
| C19 | C20 | 1.378888 |
| C19 | H55 | 1.079670 |
| C20 | H56 | 1.084722 |
| C21 | H57 | 1.082601 |
| C21 | C22 | 1.374690 |
| C22 | H58 | 1.084533 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80969761421477 | Eh |
| Nuclear Repulsion | 1812.16991030476356 | Eh |
| Electronic Energy | -2705.97961078561275 | Eh |
| One Electron Energy | -4785.92635523277022 | Eh |
| Two Electron Energy | 2079.94674444715747 | Eh |
| Potential Energy | -1783.20688450112493 | Eh |
| Kinetic Energy | 889.39718688691005 | Eh |
| Virial Ratio | 2.00496123755771 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.815886341 | 2.577421131 | 3.393307472 |
| y | -4.473574334 | 4.974368701 | 0.500794366 |
| z | -0.992410016 | 1.368855882 | 0.376445866 |
| μ [Debye] | 8.770876138 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11868.749259922 | -11905.668841329 | -36.919581407 |
| yy | 568.004202555 | -662.698123070 | -94.693920514 |
| zz | 2232.985502536 | -2327.668943927 | -94.683441391 |
| xy | -104.152538794 | 104.722316053 | 0.569777259 |
| xz | 3213.791330568 | -3205.603666614 | 8.187663954 |
| yz | -34.931990424 | 31.867549675 | -3.064440749 |
| 1/3 trace | -75.432314 |
| Anisotropy | 59.728794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80969761 | Eh |
| Dispersion correction | -0.02667509 | Eh |
| Final Single Point Energy | -893.8400431 | Eh |
| Nuclear Repulsion | 1812.1699103 | Eh |
| Zero point vibrational energy | 0.54877019 | Eh |
| Total enthalpy | -893.26418236 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0425227 | Eh |
| Rotational entropy | 0.01699279 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07996854 | Eh |
| Final Gibbs free energy | -893.3441509 | Eh |
Report data
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