GENERAL INFO
| Title: | constrD9_179-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503520 |
| 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 | C4 | 1.452372 |
| N1 | O2 | 1.385712 |
| N1 | C3 | 1.449392 |
| C3 | H5 | 1.101093 |
| C3 | C14 | 1.543020 |
| C3 | C6 | 1.527336 |
| C4 | H7 | 1.101457 |
| C4 | H9 | 1.102241 |
| C4 | H8 | 1.110205 |
| C6 | H10 | 1.102033 |
| C6 | H12 | 1.100129 |
| C6 | H11 | 1.101541 |
| C13 | C14 | 1.334031 |
| C13 | O15 | 1.181538 |
| C14 | C35 | 1.477961 |
| Li16 | O2 | 1.802737 |
| Li16 | O18 | 1.910254 |
| Li16 | O15 | 2.206630 |
| Li16 | O17 | 1.923221 |
| O17 | C19 | 1.416347 |
| O17 | C23 | 1.416631 |
| O18 | C31 | 1.418130 |
| O18 | C27 | 1.414283 |
| C19 | H21 | 1.104678 |
| C19 | H20 | 1.104455 |
| C19 | H22 | 1.098186 |
| C23 | H25 | 1.099125 |
| C23 | H26 | 1.104637 |
| C23 | H24 | 1.104540 |
| C27 | H30 | 1.105065 |
| C27 | H29 | 1.098783 |
| C27 | H28 | 1.104834 |
| C31 | H33 | 1.099018 |
| C31 | H34 | 1.104866 |
| C31 | H32 | 1.104911 |
| C35 | C37 | 1.413896 |
| C35 | C36 | 1.409366 |
| C36 | C38 | 1.391425 |
| C36 | H39 | 1.091071 |
| C37 | H41 | 1.094164 |
| C37 | C40 | 1.386587 |
| C38 | H44 | 1.092887 |
| C38 | C42 | 1.401863 |
| C40 | H43 | 1.092828 |
| C40 | C42 | 1.405566 |
| C42 | C45 | 1.441127 |
| C45 | N46 | 1.158782 |
Solvation input
| CPCM Dielectric | -0.02978576560399Eh |
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 | -1041.03296796568043 | Eh |
| Nuclear Repulsion | 1869.34919798598594 | Eh |
| Electronic Energy | -2910.35194997216786 | Eh |
| One Electron Energy | -5130.12911727038500 | Eh |
| Two Electron Energy | 2219.77716729821714 | Eh |
| Potential Energy | -2070.17174505016419 | Eh |
| Kinetic Energy | 1029.13877708448376 | Eh |
| Virial Ratio | 2.01155742174529 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.518051665 | -26.243177704 | 4.274873960 |
| y | -0.871390835 | -1.014632921 | -1.886023757 |
| z | -8.806720923 | 7.945912688 | -0.860808235 |
| μ [Debye] | 12.076248898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1041.03296797 | Eh |
| Dispersion correction | -0.09697055 | Eh |
| Final Single Point Energy | -1041.12991948 | Eh |
| CPCM Dielectric | -0.02978577 | Eh |
| Nuclear Repulsion | 1869.34919799 | Eh |
| Zero point vibrational energy | 0.37605111 | Eh |
| Total enthalpy | -1040.72611905 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04416353 | Eh |
| Rotational entropy | 0.01670662 | Eh |
| Translational entropy | 0.02049317 | Eh |
| Final entropy | 0.08136333 | Eh |
| Final Gibbs free energy | -1040.80748237 | Eh |
Report data
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