GENERAL INFO
| Title: | constrD2_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503507 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H23ClLiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C4 | 1.452192 |
| N1 | O2 | 1.385511 |
| N1 | C3 | 1.450112 |
| O2 | Li16 | 1.798114 |
| C3 | C6 | 1.527658 |
| C3 | H5 | 1.101602 |
| C3 | C14 | 1.542501 |
| C4 | H7 | 1.101427 |
| C4 | H9 | 1.102389 |
| C4 | H8 | 1.110154 |
| C6 | H11 | 1.101493 |
| C6 | H10 | 1.102134 |
| C6 | H12 | 1.100106 |
| C13 | C14 | 1.330319 |
| C13 | O15 | 1.184365 |
| C14 | C35 | 1.484894 |
| Li16 | O15 | 2.178494 |
| Li16 | O18 | 1.913219 |
| Li16 | O17 | 1.922415 |
| O17 | C23 | 1.416176 |
| O17 | C19 | 1.416033 |
| O18 | C31 | 1.417996 |
| O18 | C27 | 1.413882 |
| C19 | H21 | 1.104807 |
| C19 | H22 | 1.098278 |
| C19 | H20 | 1.104495 |
| C23 | H25 | 1.099100 |
| C23 | H26 | 1.104742 |
| C23 | H24 | 1.104643 |
| C27 | H28 | 1.104945 |
| C27 | H30 | 1.105103 |
| C27 | H29 | 1.098827 |
| C31 | H34 | 1.104923 |
| C31 | H33 | 1.099065 |
| C31 | H32 | 1.105018 |
| C35 | C37 | 1.410638 |
| C35 | C36 | 1.406508 |
| C36 | C38 | 1.396110 |
| C36 | H39 | 1.091624 |
| C37 | C40 | 1.391380 |
| C37 | H41 | 1.094563 |
| C38 | H44 | 1.092678 |
| C38 | C42 | 1.392171 |
| C40 | H43 | 1.092653 |
| C40 | C42 | 1.395912 |
| C42 | Cl45 | 1.743474 |
Solvation input
| CPCM Dielectric | -0.02390371528771Eh |
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 |
| Cl | 2.3800 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1408.28906966110094 | Eh |
| Nuclear Repulsion | 1918.87866283560084 | Eh |
| Electronic Energy | -3327.14057567492182 | Eh |
| One Electron Energy | -5741.41397742257323 | Eh |
| Two Electron Energy | 2414.27340174765141 | Eh |
| Potential Energy | -2804.67547955580267 | Eh |
| Kinetic Energy | 1396.38640989470173 | Eh |
| Virial Ratio | 2.00852390117954 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.130041320 | -39.655730706 | 2.474310614 |
| y | -5.132277551 | 2.562370718 | -2.569906833 |
| z | -11.218883628 | 10.829633690 | -0.389249938 |
| μ [Debye] | 9.121531611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1408.28906966 | Eh |
| Dispersion correction | -0.09634029 | Eh |
| Final Single Point Energy | -1408.38605147 | Eh |
| CPCM Dielectric | -0.02390372 | Eh |
| Nuclear Repulsion | 1918.87866284 | Eh |
| Zero point vibrational energy | 0.3689703 | Eh |
| Total enthalpy | -1407.99119193 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03993749 | Eh |
| Rotational entropy | 0.01677334 | Eh |
| Translational entropy | 0.02053506 | Eh |
| Final entropy | 0.0772459 | Eh |
| Final Gibbs free energy | -1408.06843783 | Eh |
Report data
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