GENERAL INFO
| Title: | /DFT/77PD 77PD_C0183 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504977 |
| 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 | 1.457734 |
| N1 | C17 | 1.350964 |
| N1 | H35 | 1.004869 |
| N2 | H59 | 1.019346 |
| N2 | H36 | 1.019829 |
| N2 | C18 | 1.468341 |
| N2 | C8 | 1.526042 |
| C3 | C7 | 1.526383 |
| C3 | H24 | 1.097465 |
| C3 | H23 | 1.090988 |
| C3 | C5 | 1.524445 |
| C4 | H25 | 1.095699 |
| C4 | C8 | 1.519206 |
| C4 | H26 | 1.092727 |
| C4 | C6 | 1.527330 |
| C5 | H28 | 1.094460 |
| C5 | H27 | 1.096430 |
| C5 | C9 | 1.531026 |
| C6 | C10 | 1.531488 |
| C6 | H30 | 1.094969 |
| C6 | H29 | 1.094316 |
| C7 | H31 | 1.094865 |
| C7 | C11 | 1.526070 |
| C8 | C12 | 1.516555 |
| C8 | H32 | 1.091472 |
| C9 | C13 | 1.525929 |
| C9 | H33 | 1.096676 |
| C9 | C14 | 1.526626 |
| C10 | C16 | 1.526571 |
| C10 | H34 | 1.096223 |
| C10 | C15 | 1.525569 |
| C11 | H39 | 1.090701 |
| C11 | H38 | 1.091274 |
| C11 | H37 | 1.090093 |
| C12 | H41 | 1.092351 |
| C12 | H40 | 1.087609 |
| C12 | H42 | 1.091787 |
| C13 | H43 | 1.091655 |
| C13 | H45 | 1.093070 |
| C13 | H44 | 1.090520 |
| C14 | H47 | 1.090523 |
| C14 | H48 | 1.093408 |
| C14 | H46 | 1.090489 |
| C15 | H49 | 1.090061 |
| C15 | H50 | 1.092740 |
| C15 | H51 | 1.091183 |
| C16 | H54 | 1.093290 |
| C16 | H53 | 1.091345 |
| C16 | H52 | 1.090008 |
| C17 | C19 | 1.411778 |
| C17 | C21 | 1.407403 |
| C18 | C22 | 1.381215 |
| C18 | C20 | 1.387593 |
| C19 | H55 | 1.082646 |
| C19 | C20 | 1.373267 |
| C20 | H56 | 1.084343 |
| C21 | C22 | 1.379996 |
| C21 | H57 | 1.079584 |
| C22 | H58 | 1.084699 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.81134502846658 | Eh |
| Nuclear Repulsion | 1814.23434738047717 | Eh |
| Electronic Energy | -2708.04569589682797 | Eh |
| One Electron Energy | -4790.47804855984941 | Eh |
| Two Electron Energy | 2082.43235266302145 | Eh |
| Potential Energy | -1783.20561382034930 | Eh |
| Kinetic Energy | 889.39426879188284 | Eh |
| Virial Ratio | 2.00496638711489 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.936745821 | 1.056955840 | 2.993701661 |
| y | -16.963926462 | 19.526782493 | 2.562856032 |
| z | -3.422824406 | 4.628900044 | 1.206075637 |
| μ [Debye] | 10.475507603 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9455.900589270 | -9505.172354900 | -49.271765630 |
| yy | 2335.527627106 | -2420.006638305 | -84.479011199 |
| zz | 1263.142383843 | -1354.841343435 | -91.698959592 |
| xy | 325.208704348 | -311.810520693 | 13.398183655 |
| xz | 1765.652287802 | -1753.863294966 | 11.788992836 |
| yz | 747.248628648 | -743.859194394 | 3.389434254 |
| 1/3 trace | -75.149912 |
| Anisotropy | 50.356848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.81134503 | Eh |
| Dispersion correction | -0.0256888 | Eh |
| Final Single Point Energy | -893.84009723 | Eh |
| Nuclear Repulsion | 1814.23434738 | Eh |
| Zero point vibrational energy | 0.54878995 | Eh |
| Total enthalpy | -893.26409391 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04279472 | Eh |
| Rotational entropy | 0.01709791 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.08034567 | Eh |
| Final Gibbs free energy | -893.34443958 | Eh |
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