GENERAL INFO
| Title: | constrD0_179-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503480 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H24LiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.388078 |
| N1 | C3 | 1.451768 |
| N1 | C4 | 1.451658 |
| C3 | C6 | 1.526909 |
| C3 | H5 | 1.101429 |
| C3 | C14 | 1.543657 |
| C4 | H9 | 1.102497 |
| C4 | H8 | 1.110449 |
| C4 | H7 | 1.101516 |
| C6 | H10 | 1.102192 |
| C6 | H12 | 1.100269 |
| C6 | H11 | 1.101583 |
| C13 | C14 | 1.326237 |
| C13 | O15 | 1.183091 |
| C14 | C35 | 1.486644 |
| Li16 | O2 | 1.801321 |
| Li16 | O18 | 1.910908 |
| Li16 | O15 | 2.198638 |
| Li16 | O17 | 1.934596 |
| O17 | C19 | 1.416660 |
| O17 | C23 | 1.416494 |
| O18 | C27 | 1.413996 |
| O18 | C31 | 1.417694 |
| C19 | H21 | 1.104460 |
| C19 | H22 | 1.097703 |
| C19 | H20 | 1.105081 |
| C23 | H25 | 1.099557 |
| C23 | H26 | 1.104672 |
| C23 | H24 | 1.104354 |
| C27 | H28 | 1.104898 |
| C27 | H30 | 1.105267 |
| C27 | H29 | 1.098649 |
| C31 | H34 | 1.104824 |
| C31 | H33 | 1.099076 |
| C31 | H32 | 1.105143 |
| C35 | C37 | 1.409398 |
| C35 | C36 | 1.406156 |
| C36 | H39 | 1.092563 |
| C36 | C38 | 1.397162 |
| C37 | H41 | 1.094898 |
| C37 | C40 | 1.393695 |
| C38 | H43 | 1.094406 |
| C38 | C42 | 1.395738 |
| C40 | C42 | 1.398207 |
| C40 | H44 | 1.094329 |
| C42 | H45 | 1.093822 |
Solvation input
| CPCM Dielectric | -0.02457079446797Eh |
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 | -948.83304549747879 | Eh |
| Nuclear Repulsion | 1703.54299590235655 | Eh |
| Electronic Energy | -2652.34899766010813 | Eh |
| One Electron Energy | -4676.87649858076929 | Eh |
| Two Electron Energy | 2024.52750092066117 | Eh |
| Potential Energy | -1886.64596673024494 | Eh |
| Kinetic Energy | 937.81292123276614 | Eh |
| Virial Ratio | 2.01175087697686 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.562330023 | -9.784198409 | 1.778131614 |
| y | -4.245509828 | 1.700029355 | -2.545480473 |
| z | -7.663510153 | 7.575213413 | -0.088296739 |
| μ [Debye] | 7.895554192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -948.8330455 | Eh |
| Dispersion correction | -0.09250737 | Eh |
| Final Single Point Energy | -948.92559024 | Eh |
| CPCM Dielectric | -0.02457079 | Eh |
| Nuclear Repulsion | 1703.5429959 | Eh |
| Zero point vibrational energy | 0.37650439 | Eh |
| Total enthalpy | -948.5228575 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04144231 | Eh |
| Rotational entropy | 0.01631943 | Eh |
| Translational entropy | 0.02037574 | Eh |
| Final entropy | 0.07813748 | Eh |
| Final Gibbs free energy | -948.60099498 | Eh |
Report data
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