GENERAL INFO
| Title: | constrD19_178-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503493 |
| 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 | 1.381794 |
| N1 | C4 | 1.454844 |
| N1 | C3 | 1.450292 |
| C3 | C6 | 1.527720 |
| C3 | H5 | 1.101464 |
| C3 | C14 | 1.539166 |
| C4 | H8 | 1.109280 |
| C4 | H7 | 1.101048 |
| C4 | H9 | 1.101511 |
| C6 | H10 | 1.101688 |
| C6 | H12 | 1.100105 |
| C6 | H11 | 1.101540 |
| C13 | C14 | 1.349656 |
| C13 | O15 | 1.186572 |
| C14 | C35 | 1.463400 |
| Li16 | O15 | 2.161828 |
| Li16 | O2 | 1.826966 |
| Li16 | O18 | 1.906218 |
| Li16 | O17 | 1.913655 |
| O17 | C19 | 1.416977 |
| O17 | C23 | 1.416988 |
| O18 | C31 | 1.418748 |
| O18 | C27 | 1.415447 |
| C19 | H20 | 1.104430 |
| C19 | H21 | 1.104600 |
| C19 | H22 | 1.098341 |
| C23 | H24 | 1.104429 |
| C23 | H26 | 1.104507 |
| C23 | H25 | 1.099055 |
| C27 | H30 | 1.104826 |
| C27 | H28 | 1.104630 |
| C27 | H29 | 1.098776 |
| C31 | H32 | 1.104752 |
| C31 | H34 | 1.104638 |
| C31 | H33 | 1.098795 |
| C35 | C37 | 1.413335 |
| C35 | C36 | 1.409441 |
| C36 | C38 | 1.397194 |
| C36 | H39 | 1.089579 |
| C37 | H41 | 1.092505 |
| C37 | C40 | 1.392553 |
| C38 | C46 | 1.446637 |
| C38 | C42 | 1.400947 |
| C40 | C42 | 1.404582 |
| C40 | C48 | 1.446236 |
| C42 | N43 | 1.462032 |
| N43 | O45 | 1.215228 |
| N43 | O44 | 1.215248 |
| C46 | N47 | 1.156113 |
| C48 | N49 | 1.156116 |
Solvation input
| CPCM Dielectric | -0.04013401299417Eh |
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 | -1337.59213060095135 | Eh |
| Nuclear Repulsion | 2521.14349757505943 | Eh |
| Electronic Energy | -3858.69698788861660 | Eh |
| One Electron Energy | -6831.02882864898129 | Eh |
| Two Electron Energy | 2972.33184076036468 | Eh |
| Potential Energy | -2660.98826168222467 | Eh |
| Kinetic Energy | 1323.39613108127332 | Eh |
| Virial Ratio | 2.01072694651758 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.826325922 | -51.612674168 | 7.213651754 |
| y | 5.098757907 | -5.771288156 | -0.672530249 |
| z | -8.162514981 | 6.844347056 | -1.318167925 |
| μ [Debye] | 18.717479335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1337.5921306 | Eh |
| Dispersion correction | -0.11015169 | Eh |
| Final Single Point Energy | -1337.70263523 | Eh |
| CPCM Dielectric | -0.04013401 | Eh |
| Nuclear Repulsion | 2521.14349758 | Eh |
| Zero point vibrational energy | 0.37699091 | Eh |
| Total enthalpy | -1337.29324416 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05347793 | Eh |
| Rotational entropy | 0.01725692 | Eh |
| Translational entropy | 0.02077797 | Eh |
| Final entropy | 0.09151282 | Eh |
| Final Gibbs free energy | -1337.38475698 | Eh |
Report data
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