GENERAL INFO
| Title: | constrD19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484841 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H21LiN4O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.383674 |
| N1 | C4 | 1.453169 |
| N1 | C3 | 1.447689 |
| C3 | C6 | 1.527178 |
| C3 | H5 | 1.101171 |
| C3 | C14 | 1.544498 |
| C4 | H8 | 1.109873 |
| C4 | H7 | 1.101291 |
| C4 | H9 | 1.101934 |
| C6 | H10 | 1.101709 |
| C6 | H12 | 1.099940 |
| C6 | H11 | 1.101637 |
| C13 | C14 | 1.341617 |
| C13 | O15 | 1.178123 |
| C14 | C35 | 1.466612 |
| Li16 | O2 | 1.805433 |
| Li16 | O18 | 1.905562 |
| Li16 | O17 | 1.914562 |
| O17 | C19 | 1.416884 |
| O17 | C23 | 1.417366 |
| O18 | C31 | 1.418639 |
| O18 | C27 | 1.415055 |
| C19 | H20 | 1.104401 |
| C19 | H21 | 1.104526 |
| C19 | H22 | 1.098375 |
| C23 | H24 | 1.104462 |
| C23 | H26 | 1.104479 |
| C23 | H25 | 1.099222 |
| C27 | H30 | 1.104943 |
| C27 | H28 | 1.104670 |
| C27 | H29 | 1.098749 |
| C31 | H32 | 1.104833 |
| C31 | H34 | 1.104668 |
| C31 | H33 | 1.098989 |
| C35 | C37 | 1.411890 |
| C35 | C36 | 1.408181 |
| C36 | C38 | 1.397576 |
| C36 | H39 | 1.089602 |
| C37 | H41 | 1.092478 |
| C37 | C40 | 1.393256 |
| C38 | C46 | 1.446559 |
| C38 | C42 | 1.400366 |
| C40 | C42 | 1.403837 |
| C40 | C48 | 1.446210 |
| C42 | N43 | 1.463325 |
| N43 | O45 | 1.214789 |
| N43 | O44 | 1.214885 |
| C46 | N47 | 1.156055 |
| C48 | N49 | 1.156070 |
Solvation input
| CPCM Dielectric | -0.04195997738231Eh |
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 | -1337.57931204729744 | Eh |
| Nuclear Repulsion | 2515.98718233402133 | Eh |
| Electronic Energy | -3853.52593163947950 | Eh |
| One Electron Energy | -6820.70479269202133 | Eh |
| Two Electron Energy | 2967.17886105254183 | Eh |
| Potential Energy | -2660.84345897403819 | Eh |
| Kinetic Energy | 1323.26414692674075 | Eh |
| Virial Ratio | 2.01081807071838 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.096329191 | -51.371811438 | 6.724517753 |
| y | 4.671527958 | -5.645067205 | -0.973539247 |
| z | -7.402966290 | 6.319812874 | -1.083153416 |
| μ [Debye] | 17.488630336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1337.57931205 | Eh |
| Dispersion correction | -0.1102195 | Eh |
| Final Single Point Energy | -1337.70022458 | Eh |
| CPCM Dielectric | -0.04195998 | Eh |
| Nuclear Repulsion | 2515.98718233 | Eh |
| Zero point vibrational energy | 0.37698767 | Eh |
| Total enthalpy | -1337.29077629 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05355573 | Eh |
| Rotational entropy | 0.01725175 | Eh |
| Translational entropy | 0.02077797 | Eh |
| Final entropy | 0.09158545 | Eh |
| Final Gibbs free energy | -1337.38236174 | Eh |
Report data
This HTML file
