GENERAL INFO
| Title: | /DFT/ODV ODV_1IPA_Conformer1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485196 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | McLachlan, Dawson |
| Formula: | C19H34NO3 |
| 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 | C16 | 1.554369 |
| C1 | H2 | 1.090015 |
| C1 | C3 | 1.529822 |
| C1 | C6 | 1.516009 |
| C3 | H5 | 1.087457 |
| C3 | H4 | 1.089535 |
| C3 | N36 | 1.500006 |
| C6 | C8 | 1.390407 |
| C6 | C7 | 1.397331 |
| C7 | C9 | 1.385840 |
| C7 | H10 | 1.082266 |
| C8 | C11 | 1.388710 |
| C8 | H12 | 1.085389 |
| C9 | H14 | 1.083098 |
| C9 | C13 | 1.395588 |
| C11 | C13 | 1.390251 |
| C11 | H15 | 1.084926 |
| C13 | O34 | 1.356681 |
| C16 | C18 | 1.531480 |
| C16 | O32 | 1.431327 |
| C16 | C17 | 1.536975 |
| C17 | H21 | 1.095421 |
| C17 | H20 | 1.091933 |
| C17 | C19 | 1.530059 |
| C18 | H23 | 1.090463 |
| C18 | H24 | 1.096411 |
| C18 | C22 | 1.529342 |
| C19 | H26 | 1.096183 |
| C19 | H27 | 1.092069 |
| C19 | C25 | 1.528016 |
| C22 | H28 | 1.095014 |
| C22 | H29 | 1.091809 |
| C22 | C25 | 1.527977 |
| C25 | H30 | 1.095232 |
| C25 | H31 | 1.092080 |
| O32 | H33 | 0.959964 |
| O34 | H35 | 0.960664 |
| N36 | H45 | 1.045621 |
| N36 | C41 | 1.487184 |
| N36 | C37 | 1.483658 |
| C37 | H38 | 1.088062 |
| C37 | H39 | 1.085827 |
| C37 | H40 | 1.089470 |
| C41 | H44 | 1.089111 |
| C41 | H42 | 1.087481 |
| C41 | H43 | 1.087988 |
| O46 | C48 | 1.445709 |
| O46 | H47 | 0.965148 |
| C48 | C49 | 1.520308 |
| C48 | H57 | 1.092955 |
| C48 | C53 | 1.518724 |
| C49 | H52 | 1.091371 |
| C49 | H51 | 1.092281 |
| C49 | H50 | 1.092279 |
| C53 | H55 | 1.090993 |
| C53 | H54 | 1.094738 |
| C53 | H56 | 1.090598 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1025.50329695541518 | Eh |
| Nuclear Repulsion | 2234.75277040276660 | Eh |
| Electronic Energy | -3260.25606645137532 | Eh |
| One Electron Energy | -5812.59388194075746 | Eh |
| Two Electron Energy | 2552.33781548938214 | Eh |
| Potential Energy | -2046.56258574055164 | Eh |
| Kinetic Energy | 1021.05928878513657 | Eh |
| Virial Ratio | 2.00435235075876 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.818506048 | 1.360566873 | 0.542060825 |
| y | -13.026484254 | 11.077944315 | -1.948539939 |
| z | 9.699815042 | -8.570657352 | 1.129157690 |
| μ [Debye] | 5.887780266 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5070.818661930 | -5145.784564631 | -74.965902701 |
| yy | 1977.426859182 | -2057.501962936 | -80.075103754 |
| zz | 800.137142271 | -896.342890655 | -96.205748383 |
| xy | 58.255777180 | -58.717575884 | -0.461798704 |
| xz | 0.982549010 | 4.753695359 | 5.736244369 |
| yz | -154.638848961 | 154.598968500 | -0.039880461 |
| 1/3 trace | -83.748918 |
| Anisotropy | 21.635027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1025.50329696 | Eh |
| Dispersion correction | -0.12072037 | Eh |
| Final Single Point Energy | -1025.62978701 | Eh |
| Nuclear Repulsion | 2234.7527704 | Eh |
| Zero point vibrational energy | 0.52045809 | Eh |
| Total enthalpy | -1025.08260777 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04065967 | Eh |
| Rotational entropy | 0.01651201 | Eh |
| Translational entropy | 0.02053829 | Eh |
| Final entropy | 0.07770998 | Eh |
| Final Gibbs free energy | -1025.16031774 | Eh |
Report data
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