GENERAL INFO
| Title: | constrD8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484847 |
| 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 | 1.387117 |
| N1 | C4 | 1.451572 |
| N1 | C3 | 1.450661 |
| C3 | H5 | 1.101298 |
| C3 | C14 | 1.543942 |
| C3 | C6 | 1.526970 |
| C4 | H8 | 1.110498 |
| C4 | H7 | 1.101481 |
| C4 | H9 | 1.102441 |
| C6 | H10 | 1.102121 |
| C6 | H12 | 1.100245 |
| C6 | H11 | 1.101593 |
| C13 | C14 | 1.328608 |
| C13 | O15 | 1.181900 |
| C14 | C35 | 1.482225 |
| Li16 | O2 | 1.801923 |
| Li16 | O18 | 1.909234 |
| Li16 | O15 | 2.204192 |
| Li16 | O17 | 1.934785 |
| O17 | C19 | 1.417095 |
| O17 | C23 | 1.416877 |
| O18 | C31 | 1.418059 |
| O18 | C27 | 1.414133 |
| C19 | H22 | 1.097740 |
| C19 | H21 | 1.104289 |
| C19 | H20 | 1.105092 |
| C23 | H25 | 1.099556 |
| C23 | H26 | 1.104608 |
| C23 | H24 | 1.104299 |
| C27 | H28 | 1.104877 |
| C27 | H29 | 1.098685 |
| C27 | H30 | 1.105195 |
| C31 | H32 | 1.105075 |
| C31 | H34 | 1.104802 |
| C31 | H33 | 1.099088 |
| C35 | C37 | 1.410625 |
| C35 | C36 | 1.407180 |
| C36 | C38 | 1.392990 |
| C36 | H39 | 1.092024 |
| C37 | H41 | 1.094430 |
| C37 | C40 | 1.389303 |
| C38 | H44 | 1.093265 |
| C38 | C42 | 1.403544 |
| C40 | H43 | 1.093227 |
| C40 | C42 | 1.406207 |
| C42 | C45 | 1.443352 |
| C45 | C46 | 1.212431 |
| C46 | H47 | 1.079239 |
Solvation input
| CPCM Dielectric | -0.02768837755354Eh |
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 | -1024.94332891322915 | Eh |
| Nuclear Repulsion | 1875.81805923269485 | Eh |
| Electronic Energy | -2900.73282114417225 | Eh |
| One Electron Energy | -5121.85750790119982 | Eh |
| Two Electron Energy | 2221.12468675702758 | Eh |
| Potential Energy | -2037.95687015418616 | Eh |
| Kinetic Energy | 1013.01354124095690 | Eh |
| Virial Ratio | 2.01177653327088 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.567248354 | -19.584029685 | 1.983218669 |
| y | -2.443151986 | -0.062288146 | -2.505440132 |
| z | -7.934082609 | 7.257941824 | -0.676140785 |
| μ [Debye] | 8.301822363 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1024.94332891 | Eh |
| Dispersion correction | -0.09896252 | Eh |
| Final Single Point Energy | -1025.04832241 | Eh |
| CPCM Dielectric | -0.02768838 | Eh |
| Nuclear Repulsion | 1875.81805923 | Eh |
| Zero point vibrational energy | 0.38705982 | Eh |
| Total enthalpy | -1024.63352749 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04366719 | Eh |
| Rotational entropy | 0.01666954 | Eh |
| Translational entropy | 0.02048872 | Eh |
| Final entropy | 0.08082544 | Eh |
| Final Gibbs free energy | -1024.71435293 | Eh |
Report data
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