GENERAL INFO
| Title: | /DFT/ODV ODV_Conformer3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485199 |
| 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 | H2 | 1.093188 |
| C1 | C6 | 1.521390 |
| C1 | C16 | 1.545840 |
| C1 | C3 | 1.536891 |
| C3 | H5 | 1.086480 |
| C3 | N36 | 1.514009 |
| C3 | H4 | 1.088987 |
| C6 | C8 | 1.392109 |
| C6 | C7 | 1.396941 |
| C7 | H10 | 1.082607 |
| C7 | C9 | 1.384556 |
| C8 | H12 | 1.085665 |
| C8 | C11 | 1.387131 |
| C9 | H14 | 1.082834 |
| C9 | C13 | 1.392986 |
| C11 | H15 | 1.084877 |
| C11 | C13 | 1.391862 |
| C13 | O34 | 1.353845 |
| C16 | C17 | 1.536841 |
| C16 | O32 | 1.449764 |
| C16 | C18 | 1.532586 |
| C17 | C19 | 1.529760 |
| C17 | H20 | 1.094571 |
| C17 | H21 | 1.092092 |
| C18 | H24 | 1.088439 |
| C18 | H23 | 1.094851 |
| C18 | C22 | 1.529700 |
| C19 | C25 | 1.525957 |
| C19 | H26 | 1.091636 |
| C19 | H27 | 1.096775 |
| C22 | C25 | 1.525820 |
| C22 | H29 | 1.098241 |
| C22 | H28 | 1.091406 |
| C25 | H30 | 1.091627 |
| C25 | H31 | 1.095308 |
| O32 | H33 | 0.959617 |
| O34 | H35 | 0.960580 |
| N36 | C41 | 1.488988 |
| N36 | H45 | 1.024961 |
| N36 | C37 | 1.490798 |
| C37 | H38 | 1.088965 |
| C37 | H40 | 1.085912 |
| C37 | H39 | 1.088405 |
| C41 | H44 | 1.087347 |
| C41 | H42 | 1.088444 |
| C41 | H43 | 1.088643 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -830.97967902848245 | Eh |
| Nuclear Repulsion | 1588.08858724196966 | Eh |
| Electronic Energy | -2419.06826854472138 | Eh |
| One Electron Energy | -4261.96058522751173 | Eh |
| Two Electron Energy | 1842.89231668279035 | Eh |
| Potential Energy | -1658.16996183965671 | Eh |
| Kinetic Energy | 827.19028281117426 | Eh |
| Virial Ratio | 2.00458104537257 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.958770989 | -16.382701375 | 1.576069614 |
| y | 3.382305103 | -5.333850121 | -1.951545018 |
| z | -3.538380462 | 2.807315787 | -0.731064676 |
| μ [Debye] | 6.641333900 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2734.983343951 | -2795.391174885 | -60.407830935 |
| yy | 2228.683342429 | -2289.987121869 | -61.303779440 |
| zz | 464.596287763 | -542.883779518 | -78.287491755 |
| xy | 952.439426023 | -952.245811958 | 0.193614065 |
| xz | -286.508679897 | 290.976214927 | 4.467535030 |
| yz | -34.803015431 | 36.961772435 | 2.158757004 |
| 1/3 trace | -66.666367 |
| Anisotropy | 19.453419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -830.97967903 | Eh |
| Dispersion correction | -0.09832955 | Eh |
| Final Single Point Energy | -831.07800884 | Eh |
| Nuclear Repulsion | 1588.08858724 | Eh |
| Zero point vibrational energy | 0.41031565 | Eh |
| Total enthalpy | -830.64808194 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02696519 | Eh |
| Rotational entropy | 0.01599589 | Eh |
| Translational entropy | 0.02024821 | Eh |
| Final entropy | 0.0632093 | Eh |
| Final Gibbs free energy | -830.71129509 | Eh |
Report data
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