GENERAL INFO
| Title: | /DFT/77PD 77PD_C0181 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504976 |
| 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 | 1.457563 |
| N1 | C17 | 1.351208 |
| N1 | H35 | 1.004847 |
| N2 | H59 | 1.019014 |
| N2 | C18 | 1.467710 |
| N2 | H36 | 1.019848 |
| N2 | C8 | 1.525614 |
| C3 | C7 | 1.526402 |
| C3 | H24 | 1.097460 |
| C3 | C5 | 1.524457 |
| C3 | H23 | 1.090989 |
| C4 | C8 | 1.522267 |
| C4 | C6 | 1.528586 |
| C4 | H26 | 1.090963 |
| C4 | H25 | 1.091677 |
| C5 | H27 | 1.096447 |
| C5 | H28 | 1.094441 |
| C5 | C9 | 1.530974 |
| C6 | H29 | 1.099064 |
| C6 | C10 | 1.537116 |
| C6 | H30 | 1.092485 |
| C7 | C11 | 1.526061 |
| C7 | H31 | 1.094923 |
| C8 | C12 | 1.517448 |
| C8 | H32 | 1.090497 |
| C9 | H33 | 1.096669 |
| C9 | C14 | 1.526631 |
| C9 | C13 | 1.525938 |
| C10 | H34 | 1.093651 |
| C10 | C15 | 1.526744 |
| C10 | C16 | 1.526615 |
| C11 | H38 | 1.090700 |
| C11 | H37 | 1.091275 |
| C11 | H39 | 1.090117 |
| C12 | H42 | 1.090931 |
| C12 | H41 | 1.088779 |
| C12 | H40 | 1.091388 |
| C13 | H43 | 1.091655 |
| C13 | H45 | 1.093080 |
| C13 | H44 | 1.090522 |
| C14 | H48 | 1.090525 |
| C14 | H46 | 1.093416 |
| C14 | H47 | 1.090494 |
| C15 | H50 | 1.092337 |
| C15 | H51 | 1.089998 |
| C15 | H49 | 1.092573 |
| C16 | H52 | 1.091703 |
| C16 | H54 | 1.089809 |
| C16 | H53 | 1.092214 |
| C17 | C19 | 1.411841 |
| C17 | C21 | 1.407131 |
| C18 | C22 | 1.380791 |
| C18 | C20 | 1.387725 |
| C19 | H55 | 1.082663 |
| C19 | C20 | 1.373294 |
| C20 | H56 | 1.084329 |
| C21 | C22 | 1.379941 |
| C21 | H57 | 1.079607 |
| C22 | H58 | 1.084260 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -893.80958937854587 | Eh |
| Nuclear Repulsion | 1842.22092519201942 | Eh |
| Electronic Energy | -2736.03051787321328 | Eh |
| One Electron Energy | -4846.18706199023291 | Eh |
| Two Electron Energy | 2110.15654411701962 | Eh |
| Potential Energy | -1783.20219795555249 | Eh |
| Kinetic Energy | 889.39260857700663 | Eh |
| Virial Ratio | 2.00496628908195 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.044728073 | 4.455555297 | 3.410827225 |
| y | -15.697584077 | 18.010082284 | 2.312498207 |
| z | -3.270869943 | 4.065338430 | 0.794468487 |
| μ [Debye] | 10.667248338 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8770.137515099 | -8816.154573055 | -46.017057955 |
| yy | 1999.608138048 | -2083.911296279 | -84.303158231 |
| zz | 1293.706260827 | -1388.481647536 | -94.775386709 |
| xy | 883.590360121 | -869.596016367 | 13.994343754 |
| xz | 1712.957277153 | -1704.249746843 | 8.707530310 |
| yz | 435.640092038 | -436.482747347 | -0.842655309 |
| 1/3 trace | -75.031868 |
| Anisotropy | 52.854066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -893.80958938 | Eh |
| Dispersion correction | -0.02781739 | Eh |
| Final Single Point Energy | -893.84039228 | Eh |
| Nuclear Repulsion | 1842.22092519 | Eh |
| Zero point vibrational energy | 0.54923038 | Eh |
| Total enthalpy | -893.26418929 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04218729 | Eh |
| Rotational entropy | 0.01696696 | Eh |
| Translational entropy | 0.02045304 | Eh |
| Final entropy | 0.07960729 | Eh |
| Final Gibbs free energy | -893.34379658 | Eh |
Report data
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