GENERAL INFO
| Title: | constrD8_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503514 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H24LiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.385232 |
| N1 | C4 | 1.452676 |
| N1 | C3 | 1.450719 |
| C3 | C14 | 1.541065 |
| C3 | H5 | 1.101272 |
| C3 | C6 | 1.527755 |
| C4 | H8 | 1.110048 |
| C4 | H7 | 1.101426 |
| C4 | H9 | 1.102263 |
| C6 | H10 | 1.102107 |
| C6 | H12 | 1.100108 |
| C6 | H11 | 1.101445 |
| C13 | C14 | 1.333462 |
| C13 | O15 | 1.184892 |
| C14 | C35 | 1.481712 |
| Li16 | O2 | 1.805349 |
| Li16 | O18 | 1.913291 |
| Li16 | O15 | 2.174000 |
| Li16 | O17 | 1.921670 |
| O17 | C19 | 1.416359 |
| O17 | C23 | 1.416250 |
| O18 | C31 | 1.418149 |
| O18 | C27 | 1.414001 |
| C19 | H21 | 1.104762 |
| C19 | H20 | 1.104418 |
| C19 | H22 | 1.098241 |
| C23 | H25 | 1.099097 |
| C23 | H26 | 1.104715 |
| C23 | H24 | 1.104583 |
| C27 | H30 | 1.105116 |
| C27 | H29 | 1.098860 |
| C27 | H28 | 1.104877 |
| C31 | H33 | 1.099041 |
| C31 | H34 | 1.104876 |
| C31 | H32 | 1.104990 |
| C35 | C37 | 1.412386 |
| C35 | C36 | 1.407986 |
| C36 | C38 | 1.393333 |
| C36 | H39 | 1.091474 |
| C37 | H41 | 1.094486 |
| C37 | C40 | 1.388348 |
| C38 | H44 | 1.093315 |
| C38 | C42 | 1.402866 |
| C40 | H43 | 1.093247 |
| C40 | C42 | 1.406744 |
| C42 | C45 | 1.443134 |
| C45 | C46 | 1.212531 |
| C46 | H47 | 1.079173 |
Solvation input
| CPCM Dielectric | -0.02732971691807Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Li | 1.8200 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1024.95154213113233 | Eh |
| Nuclear Repulsion | 1866.77206581177484 | Eh |
| Electronic Energy | -2891.69511466090944 | Eh |
| One Electron Energy | -5103.99097786331822 | Eh |
| Two Electron Energy | 2212.29586320240878 | Eh |
| Potential Energy | -2037.97436884722401 | Eh |
| Kinetic Energy | 1013.02282671609169 | Eh |
| Virial Ratio | 2.01177536685300 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.307673470 | -20.918204493 | 2.389468977 |
| y | -3.905614288 | 1.391610621 | -2.514003667 |
| z | -5.281096133 | 4.860249682 | -0.420846451 |
| μ [Debye] | 8.880624691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1024.95154213 | Eh |
| Dispersion correction | -0.09800498 | Eh |
| Final Single Point Energy | -1025.04963714 | Eh |
| CPCM Dielectric | -0.02732972 | Eh |
| Nuclear Repulsion | 1866.77206581 | Eh |
| Zero point vibrational energy | 0.38631494 | Eh |
| Total enthalpy | -1024.63511936 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04290062 | Eh |
| Rotational entropy | 0.01670946 | Eh |
| Translational entropy | 0.02048872 | Eh |
| Final entropy | 0.0800988 | Eh |
| Final Gibbs free energy | -1024.71772199 | Eh |
Report data
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