GENERAL INFO
| Title: | /DFT/TRA TRA_Conformer8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485213 |
| 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 | H7 | 1.080594 |
| C1 | C6 | 1.391681 |
| C1 | C2 | 1.389280 |
| C2 | C3 | 1.399797 |
| C2 | O11 | 1.350498 |
| C3 | H8 | 1.080070 |
| C3 | C4 | 1.383341 |
| C4 | C16 | 1.526893 |
| C4 | C5 | 1.400773 |
| C5 | H9 | 1.082889 |
| C5 | C6 | 1.381839 |
| C6 | H10 | 1.083582 |
| O11 | C12 | 1.421527 |
| C12 | H14 | 1.093365 |
| C12 | H15 | 1.087167 |
| C12 | H13 | 1.093384 |
| C16 | C17 | 1.532550 |
| C16 | O31 | 1.459621 |
| C16 | C18 | 1.547888 |
| C17 | C19 | 1.531869 |
| C17 | H21 | 1.093634 |
| C17 | H20 | 1.091642 |
| C18 | C22 | 1.535318 |
| C18 | C33 | 1.529489 |
| C18 | H23 | 1.090639 |
| C19 | C24 | 1.526385 |
| C19 | H26 | 1.091688 |
| C19 | H25 | 1.091308 |
| C22 | C24 | 1.527367 |
| C22 | H28 | 1.093036 |
| C22 | H27 | 1.092910 |
| C24 | H30 | 1.091285 |
| C24 | H29 | 1.095484 |
| O31 | H32 | 0.960434 |
| C33 | H34 | 1.091378 |
| C33 | N36 | 1.506701 |
| C33 | H35 | 1.087455 |
| N36 | C37 | 1.485779 |
| N36 | C41 | 1.486091 |
| N36 | H45 | 1.035153 |
| C37 | H38 | 1.089128 |
| C37 | H39 | 1.086317 |
| C37 | H40 | 1.088187 |
| C41 | H44 | 1.087986 |
| C41 | H42 | 1.089258 |
| C41 | H43 | 1.088262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -830.96510368651957 | Eh |
| Nuclear Repulsion | 1571.46507474131477 | Eh |
| Electronic Energy | -2402.43018406843203 | Eh |
| One Electron Energy | -4229.05738717191252 | Eh |
| Two Electron Energy | 1826.62720310348072 | Eh |
| Potential Energy | -1658.23034855928518 | Eh |
| Kinetic Energy | 827.26524487276561 | Eh |
| Virial Ratio | 2.00447239725914 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.453728719 | -12.864868245 | 2.588860474 |
| y | -5.444337494 | 2.616221033 | -2.828116461 |
| z | 3.042659112 | -2.309073801 | 0.733585311 |
| μ [Debye] | 9.922324063 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3446.513644610 | -3491.291245265 | -44.777600655 |
| yy | 1880.952662719 | -1938.321394165 | -57.368731447 |
| zz | 564.718489088 | -643.101804614 | -78.383315527 |
| xy | -1468.973025391 | 1445.176468735 | -23.796556656 |
| xz | 210.738853036 | -207.920270914 | 2.818582122 |
| yz | -410.916947489 | 405.303496738 | -5.613450750 |
| 1/3 trace | -60.176549 |
| Anisotropy | 51.787457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -830.96510369 | Eh |
| Dispersion correction | -0.09569394 | Eh |
| Final Single Point Energy | -831.06092854 | Eh |
| Nuclear Repulsion | 1571.46507474 | Eh |
| Zero point vibrational energy | 0.40985021 | Eh |
| Total enthalpy | -830.63155899 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02771602 | Eh |
| Rotational entropy | 0.0160023 | Eh |
| Translational entropy | 0.02024821 | Eh |
| Final entropy | 0.06396653 | Eh |
| Final Gibbs free energy | -830.69523667 | Eh |
Report data
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