GENERAL INFO
| Title: | constrD14_178-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503481 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H23LiN2O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.383820 |
| N1 | C4 | 1.453660 |
| N1 | C3 | 1.450965 |
| C3 | H5 | 1.101081 |
| C3 | C6 | 1.527430 |
| C3 | C14 | 1.539842 |
| C4 | H7 | 1.101275 |
| C4 | H9 | 1.101954 |
| C4 | H8 | 1.109541 |
| C6 | H10 | 1.101949 |
| C6 | H12 | 1.100154 |
| C6 | H11 | 1.101490 |
| C13 | C14 | 1.340508 |
| C13 | O15 | 1.185057 |
| C14 | C35 | 1.472497 |
| Li16 | O2 | 1.815317 |
| Li16 | O18 | 1.909021 |
| Li16 | O15 | 2.163833 |
| Li16 | O17 | 1.920419 |
| O17 | C19 | 1.416643 |
| O17 | C23 | 1.416706 |
| O18 | C31 | 1.418283 |
| O18 | C27 | 1.414708 |
| C19 | H22 | 1.098378 |
| C19 | H21 | 1.104658 |
| C19 | H20 | 1.104363 |
| C23 | H25 | 1.099062 |
| C23 | H26 | 1.104623 |
| C23 | H24 | 1.104471 |
| C27 | H30 | 1.104972 |
| C27 | H29 | 1.098795 |
| C27 | H28 | 1.104790 |
| C31 | H32 | 1.104831 |
| C31 | H34 | 1.104790 |
| C31 | H33 | 1.098938 |
| C35 | C37 | 1.416567 |
| C35 | C36 | 1.411785 |
| C36 | C38 | 1.390227 |
| C36 | H39 | 1.090706 |
| C37 | C40 | 1.385182 |
| C37 | H41 | 1.093833 |
| C38 | H44 | 1.090965 |
| C38 | C42 | 1.394192 |
| C40 | H43 | 1.090897 |
| C40 | C42 | 1.398121 |
| C42 | N45 | 1.460580 |
| N45 | O47 | 1.219352 |
| N45 | O46 | 1.219475 |
Solvation input
| CPCM Dielectric | -0.02735362668899Eh |
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 | -1153.22551096151210 | Eh |
| Nuclear Repulsion | 2050.14091497660229 | Eh |
| Electronic Energy | -3203.33619188500370 | Eh |
| One Electron Energy | -5645.90666997114204 | Eh |
| Two Electron Energy | 2442.57047808613834 | Eh |
| Potential Energy | -2293.98601605610475 | Eh |
| Kinetic Energy | 1140.76050509459287 | Eh |
| Virial Ratio | 2.01092692621392 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.810013812 | -33.726886466 | 5.083127346 |
| y | 1.650920428 | -3.135127322 | -1.484206894 |
| z | -7.485086737 | 6.681076309 | -0.804010429 |
| μ [Debye] | 13.614048167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.22551096 | Eh |
| Dispersion correction | -0.09814361 | Eh |
| Final Single Point Energy | -1153.32368013 | Eh |
| CPCM Dielectric | -0.02735363 | Eh |
| Nuclear Repulsion | 2050.14091498 | Eh |
| Zero point vibrational energy | 0.38001765 | Eh |
| Total enthalpy | -1152.91602281 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.043673 | Eh |
| Rotational entropy | 0.01688199 | Eh |
| Translational entropy | 0.02058049 | Eh |
| Final entropy | 0.08113548 | Eh |
| Final Gibbs free energy | -1152.99715829 | Eh |
Report data
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