GENERAL INFO
| Title: | /DFT/TRA TRA_Conformer4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485209 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C16H26NO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.394756 |
| C1 | C6 | 1.380877 |
| C1 | H7 | 1.082481 |
| C2 | C3 | 1.395196 |
| C2 | O11 | 1.352556 |
| C3 | C4 | 1.395730 |
| C3 | H8 | 1.079714 |
| C4 | C5 | 1.388899 |
| C4 | C16 | 1.526398 |
| C5 | C6 | 1.391996 |
| C5 | H9 | 1.083238 |
| C6 | H10 | 1.083456 |
| O11 | C12 | 1.416780 |
| C12 | H15 | 1.093841 |
| C12 | H13 | 1.095329 |
| C12 | H14 | 1.087193 |
| C16 | C18 | 1.547087 |
| C16 | C17 | 1.532364 |
| C16 | O31 | 1.445708 |
| C17 | H21 | 1.094972 |
| C17 | C19 | 1.527514 |
| C17 | H20 | 1.092244 |
| C18 | H23 | 1.093786 |
| C18 | C33 | 1.529418 |
| C18 | C22 | 1.531703 |
| C19 | H26 | 1.093795 |
| C19 | H25 | 1.091410 |
| C19 | C24 | 1.526939 |
| C22 | H27 | 1.093797 |
| C22 | H28 | 1.092748 |
| C22 | C24 | 1.528168 |
| C24 | H30 | 1.095565 |
| C24 | H29 | 1.091388 |
| O31 | H32 | 0.960375 |
| C33 | N36 | 1.512637 |
| C33 | H35 | 1.090475 |
| C33 | H34 | 1.088082 |
| N36 | C41 | 1.488620 |
| N36 | C37 | 1.488877 |
| N36 | H45 | 1.033121 |
| C37 | H40 | 1.089017 |
| C37 | H38 | 1.087864 |
| C37 | H39 | 1.088638 |
| C41 | H43 | 1.085189 |
| C41 | H42 | 1.088398 |
| C41 | H44 | 1.088918 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -830.96621626235731 | Eh |
| Nuclear Repulsion | 1606.17992813429510 | Eh |
| Electronic Energy | -2437.14614290394957 | Eh |
| One Electron Energy | -4297.67033962718779 | Eh |
| Two Electron Energy | 1860.52419672323822 | Eh |
| Potential Energy | -1658.23341929183607 | Eh |
| Kinetic Energy | 827.26720302947876 | Eh |
| Virial Ratio | 2.00447136453534 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.860274809 | -12.444590395 | 1.415684414 |
| y | -8.499585159 | 6.044335025 | -2.455250134 |
| z | -2.009389789 | 1.852327187 | -0.157062602 |
| μ [Debye] | 7.214894514 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2988.126823143 | -3057.643907602 | -69.517084460 |
| yy | 1421.848544038 | -1483.556928185 | -61.708384147 |
| zz | 602.642068484 | -676.793203653 | -74.151135168 |
| xy | 31.041474393 | -33.004266486 | -1.962792093 |
| xz | -15.761961048 | 19.097968354 | 3.336007306 |
| yz | 25.796836152 | -25.085364090 | 0.711472062 |
| 1/3 trace | -68.458868 |
| Anisotropy | 12.849094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -830.96621626 | Eh |
| Dispersion correction | -0.09737663 | Eh |
| Final Single Point Energy | -831.06355922 | Eh |
| Nuclear Repulsion | 1606.17992813 | Eh |
| Zero point vibrational energy | 0.40995762 | Eh |
| Total enthalpy | -830.63329784 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02737203 | Eh |
| Rotational entropy | 0.01590741 | Eh |
| Translational entropy | 0.02024821 | Eh |
| Final entropy | 0.06352766 | Eh |
| Final Gibbs free energy | -830.69838665 | Eh |
Report data
This HTML file
