GENERAL INFO
| Title: | constrD14_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503483 |
| 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 | 1.384667 |
| N1 | C4 | 1.452777 |
| N1 | C3 | 1.449733 |
| C3 | H5 | 1.101016 |
| C3 | C6 | 1.527299 |
| C3 | C14 | 1.542262 |
| C4 | H7 | 1.101392 |
| C4 | H9 | 1.102142 |
| C4 | H8 | 1.109924 |
| C6 | H10 | 1.101952 |
| C6 | H12 | 1.100092 |
| C6 | H11 | 1.101510 |
| C13 | C14 | 1.337327 |
| C13 | O15 | 1.181606 |
| C14 | C35 | 1.473761 |
| Li16 | O18 | 1.909320 |
| Li16 | O2 | 1.806364 |
| Li16 | O15 | 2.201905 |
| Li16 | O17 | 1.919202 |
| O17 | C19 | 1.416576 |
| O17 | C23 | 1.416765 |
| O18 | C31 | 1.418266 |
| O18 | C27 | 1.414383 |
| C19 | H22 | 1.098418 |
| C19 | H21 | 1.104654 |
| C19 | H20 | 1.104348 |
| C23 | H25 | 1.099112 |
| C23 | H26 | 1.104597 |
| C23 | H24 | 1.104487 |
| C27 | H30 | 1.105051 |
| C27 | H29 | 1.098844 |
| C27 | H28 | 1.104830 |
| C31 | H32 | 1.104910 |
| C31 | H34 | 1.104830 |
| C31 | H33 | 1.099040 |
| C35 | C37 | 1.415988 |
| C35 | C36 | 1.411306 |
| C36 | C38 | 1.390324 |
| C36 | H39 | 1.090727 |
| C37 | C40 | 1.385456 |
| C37 | H41 | 1.093871 |
| C38 | H44 | 1.090945 |
| C38 | C42 | 1.394076 |
| C40 | H43 | 1.090883 |
| C40 | C42 | 1.397826 |
| C42 | N45 | 1.461196 |
| N45 | O47 | 1.219192 |
| N45 | O46 | 1.219296 |
Solvation input
| CPCM Dielectric | -0.02738712631818Eh |
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 | -1153.22474712581175 | Eh |
| Nuclear Repulsion | 2050.43557705147214 | Eh |
| Electronic Energy | -3203.63006685179653 | Eh |
| One Electron Energy | -5646.49938259111150 | Eh |
| Two Electron Energy | 2442.86931573931497 | Eh |
| Potential Energy | -2293.98916633554472 | Eh |
| Kinetic Energy | 1140.76441920973275 | Eh |
| Virial Ratio | 2.01092278800623 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.800703385 | -33.895042066 | 4.905661319 |
| y | 1.280259041 | -2.893948814 | -1.613689772 |
| z | -7.024670021 | 6.372060075 | -0.652609946 |
| μ [Debye] | 13.230884441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.22474713 | Eh |
| Dispersion correction | -0.09798062 | Eh |
| Final Single Point Energy | -1153.32266818 | Eh |
| CPCM Dielectric | -0.02738713 | Eh |
| Nuclear Repulsion | 2050.43557705 | Eh |
| Zero point vibrational energy | 0.38010159 | Eh |
| Total enthalpy | -1152.91398598 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0460895 | Eh |
| Rotational entropy | 0.01688571 | Eh |
| Translational entropy | 0.02058049 | Eh |
| Final entropy | 0.0835557 | Eh |
| Final Gibbs free energy | -1152.99754168 | Eh |
Report data
This HTML file
