GENERAL INFO
| Title: | constrD9_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503518 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C16H23LiN2O4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.385113 |
| N1 | C4 | 1.452994 |
| N1 | C3 | 1.450370 |
| C3 | H5 | 1.101111 |
| C3 | C14 | 1.540927 |
| C3 | C6 | 1.527525 |
| C4 | H7 | 1.101383 |
| C4 | H9 | 1.102112 |
| C4 | H8 | 1.109914 |
| C6 | H10 | 1.102029 |
| C6 | H12 | 1.100174 |
| C6 | H11 | 1.101508 |
| C13 | C14 | 1.336325 |
| C13 | O15 | 1.184066 |
| C14 | C35 | 1.477234 |
| Li16 | O15 | 2.176867 |
| Li16 | O2 | 1.810340 |
| Li16 | O18 | 1.909913 |
| Li16 | O17 | 1.923494 |
| O17 | C23 | 1.416545 |
| O17 | C19 | 1.416417 |
| O18 | C31 | 1.418124 |
| O18 | C27 | 1.414487 |
| C19 | H20 | 1.104458 |
| C19 | H21 | 1.104667 |
| C19 | H22 | 1.098152 |
| C23 | H25 | 1.099092 |
| C23 | H26 | 1.104638 |
| C23 | H24 | 1.104528 |
| C27 | H30 | 1.105025 |
| C27 | H28 | 1.104810 |
| C27 | H29 | 1.098761 |
| C31 | H32 | 1.104873 |
| C31 | H34 | 1.104844 |
| C31 | H33 | 1.098952 |
| C35 | C37 | 1.414317 |
| C35 | C36 | 1.409715 |
| C36 | C38 | 1.391376 |
| C36 | H39 | 1.091049 |
| C37 | H41 | 1.094105 |
| C37 | C40 | 1.386434 |
| C38 | H44 | 1.092912 |
| C38 | C42 | 1.401888 |
| C40 | H43 | 1.092848 |
| C40 | C42 | 1.405701 |
| C42 | C45 | 1.441013 |
| C45 | N46 | 1.158829 |
Solvation input
| CPCM Dielectric | -0.02957640944700Eh |
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 | -1041.03355917934800 | Eh |
| Nuclear Repulsion | 1873.33391075309146 | Eh |
| Electronic Energy | -2914.33743035087082 | Eh |
| One Electron Energy | -5138.14011679934265 | Eh |
| Two Electron Energy | 2223.80268644847183 | Eh |
| Potential Energy | -2070.17609891199709 | Eh |
| Kinetic Energy | 1029.14253973264908 | Eh |
| Virial Ratio | 2.01155429786217 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.645856432 | -26.262369897 | 4.383486535 |
| y | -1.153791549 | -0.719455397 | -1.873246946 |
| z | -8.393960463 | 7.517983859 | -0.875976604 |
| μ [Debye] | 12.319553269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.03355918 | Eh |
| Dispersion correction | -0.09715726 | Eh |
| Final Single Point Energy | -1041.13081101 | Eh |
| CPCM Dielectric | -0.02957641 | Eh |
| Nuclear Repulsion | 1873.33391075 | Eh |
| Zero point vibrational energy | 0.37602446 | Eh |
| Total enthalpy | -1040.72707159 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0440727 | Eh |
| Rotational entropy | 0.01670271 | Eh |
| Translational entropy | 0.02049317 | Eh |
| Final entropy | 0.08126859 | Eh |
| Final Gibbs free energy | -1040.80834018 | Eh |
Report data
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