GENERAL INFO
| Title: | constrD9_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503519 |
| 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 | 1.385350 |
| N1 | C4 | 1.452677 |
| N1 | C3 | 1.449820 |
| C3 | C14 | 1.542126 |
| C3 | H5 | 1.101088 |
| C3 | C6 | 1.527443 |
| C4 | H7 | 1.101415 |
| C4 | H9 | 1.102178 |
| C4 | H8 | 1.110056 |
| C6 | H10 | 1.102034 |
| C6 | H11 | 1.101514 |
| C6 | H12 | 1.100148 |
| C13 | O15 | 1.182778 |
| C13 | C14 | 1.335018 |
| C14 | C35 | 1.477696 |
| Li16 | O15 | 2.189545 |
| Li16 | O2 | 1.806120 |
| Li16 | O18 | 1.910371 |
| Li16 | O17 | 1.923742 |
| O17 | C19 | 1.416357 |
| O17 | C23 | 1.416584 |
| O18 | C31 | 1.418098 |
| O18 | C27 | 1.414382 |
| C19 | H21 | 1.104674 |
| C19 | H20 | 1.104457 |
| C19 | H22 | 1.098154 |
| C23 | H25 | 1.099117 |
| C23 | H26 | 1.104639 |
| C23 | H24 | 1.104534 |
| C27 | H30 | 1.105045 |
| C27 | H29 | 1.098775 |
| C27 | H28 | 1.104826 |
| C31 | H32 | 1.104888 |
| C31 | H34 | 1.104856 |
| C31 | H33 | 1.098988 |
| C35 | C37 | 1.414069 |
| C35 | C36 | 1.409551 |
| C36 | C38 | 1.391397 |
| C36 | H39 | 1.091073 |
| C37 | H41 | 1.094134 |
| C37 | C40 | 1.386526 |
| C38 | H44 | 1.092895 |
| C38 | C42 | 1.401882 |
| C40 | H43 | 1.092840 |
| C40 | C42 | 1.405614 |
| C42 | C45 | 1.441101 |
| C45 | N46 | 1.158802 |
Solvation input
| CPCM Dielectric | -0.02952317042981Eh |
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 | -1041.03166552490143 | Eh |
| Nuclear Repulsion | 1876.75588283027582 | Eh |
| Electronic Energy | -2917.75759440615730 | Eh |
| One Electron Energy | -5145.02131144796385 | Eh |
| Two Electron Energy | 2227.26371704180656 | Eh |
| Potential Energy | -2070.18465505037057 | Eh |
| Kinetic Energy | 1029.15298952546914 | Eh |
| Virial Ratio | 2.01154218675001 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.673252221 | -26.358532998 | 4.314719223 |
| y | -1.291698905 | -0.625335659 | -1.917034563 |
| z | -8.197487097 | 7.394684956 | -0.802802141 |
| μ [Debye] | 12.173146641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.03166552 | Eh |
| Dispersion correction | -0.09708074 | Eh |
| Final Single Point Energy | -1041.13032974 | Eh |
| CPCM Dielectric | -0.02952317 | Eh |
| Nuclear Repulsion | 1876.75588283 | Eh |
| Zero point vibrational energy | 0.37605983 | Eh |
| Total enthalpy | -1040.72654374 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04413929 | Eh |
| Rotational entropy | 0.01670418 | Eh |
| Translational entropy | 0.02049317 | Eh |
| Final entropy | 0.08133664 | Eh |
| Final Gibbs free energy | -1040.80788038 | Eh |
Report data
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