GENERAL INFO
| Title: | constrD6_179-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503512 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H26LiNO5 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C4 | 1.451512 |
| N1 | O2 | 1.387708 |
| N1 | C3 | 1.451694 |
| C3 | H5 | 1.101790 |
| C3 | C6 | 1.527059 |
| C3 | C14 | 1.543411 |
| C4 | H8 | 1.110498 |
| C4 | H7 | 1.101475 |
| C4 | H9 | 1.102610 |
| C6 | H11 | 1.101590 |
| C6 | H10 | 1.102258 |
| C6 | H12 | 1.100219 |
| C13 | C14 | 1.324657 |
| C13 | O15 | 1.184827 |
| C14 | C35 | 1.488580 |
| Li16 | O2 | 1.798863 |
| Li16 | O18 | 1.912268 |
| Li16 | O15 | 2.181981 |
| Li16 | O17 | 1.937948 |
| O17 | C19 | 1.416474 |
| O17 | C23 | 1.416437 |
| O18 | C31 | 1.417697 |
| O18 | C27 | 1.413883 |
| C19 | H22 | 1.097721 |
| C19 | H21 | 1.104498 |
| C19 | H20 | 1.105099 |
| C23 | H25 | 1.099499 |
| C23 | H26 | 1.104706 |
| C23 | H24 | 1.104372 |
| C27 | H28 | 1.104959 |
| C27 | H30 | 1.105277 |
| C27 | H29 | 1.098712 |
| C31 | H33 | 1.099098 |
| C31 | H34 | 1.104867 |
| C31 | H32 | 1.105154 |
| C35 | C37 | 1.411024 |
| C35 | C36 | 1.400570 |
| C36 | C38 | 1.400746 |
| C36 | H39 | 1.092818 |
| C37 | H41 | 1.094830 |
| C37 | C40 | 1.388043 |
| C38 | H44 | 1.091126 |
| C38 | C42 | 1.397537 |
| C40 | H43 | 1.093357 |
| C40 | C42 | 1.404110 |
| C42 | O45 | 1.360656 |
| O45 | C46 | 1.416263 |
| C46 | H47 | 1.103664 |
| C46 | H48 | 1.098257 |
| C46 | H49 | 1.103681 |
Solvation input
| CPCM Dielectric | -0.02700568248821Eh |
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 | -1063.30336411026201 | Eh |
| Nuclear Repulsion | 1956.78319146161516 | Eh |
| Electronic Energy | -3020.05756348621799 | Eh |
| One Electron Energy | -5338.15677092861824 | Eh |
| Two Electron Energy | 2318.09920744240026 | Eh |
| Potential Energy | -2114.44504156224730 | Eh |
| Kinetic Energy | 1051.14167745198529 | Eh |
| Virial Ratio | 2.01156997854729 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.841384396 | -10.058128078 | 0.783256318 |
| y | -3.178020383 | 0.980652267 | -2.197368116 |
| z | -8.388231498 | 7.800278429 | -0.587953069 |
| μ [Debye] | 6.114916194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.30336411 | Eh |
| Dispersion correction | -0.09927226 | Eh |
| Final Single Point Energy | -1063.40290834 | Eh |
| CPCM Dielectric | -0.02700568 | Eh |
| Nuclear Repulsion | 1956.78319146 | Eh |
| Zero point vibrational energy | 0.40975876 | Eh |
| Total enthalpy | -1062.96462663 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04526013 | Eh |
| Rotational entropy | 0.01670234 | Eh |
| Translational entropy | 0.0205156 | Eh |
| Final entropy | 0.08247806 | Eh |
| Final Gibbs free energy | -1063.04710469 | Eh |
Report data
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