GENERAL INFO
| Title: | constrD19_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503495 |
| 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 | 1.382801 |
| N1 | C4 | 1.454006 |
| N1 | C3 | 1.448895 |
| C3 | C6 | 1.527425 |
| C3 | H5 | 1.101306 |
| C3 | C14 | 1.541878 |
| C4 | H8 | 1.109565 |
| C4 | H7 | 1.101191 |
| C4 | H9 | 1.101729 |
| C6 | H11 | 1.101612 |
| C6 | H10 | 1.101707 |
| C6 | H12 | 1.100051 |
| C13 | C14 | 1.345076 |
| C13 | O15 | 1.181906 |
| C14 | C35 | 1.465197 |
| Li16 | O15 | 2.206831 |
| Li16 | O2 | 1.817096 |
| Li16 | O18 | 1.905893 |
| Li16 | O17 | 1.914876 |
| O17 | C19 | 1.416975 |
| O17 | C23 | 1.417282 |
| O18 | C31 | 1.418699 |
| O18 | C27 | 1.415311 |
| C19 | H20 | 1.104444 |
| C19 | H21 | 1.104530 |
| C19 | H22 | 1.098311 |
| C23 | H24 | 1.104411 |
| C23 | H26 | 1.104477 |
| C23 | H25 | 1.099161 |
| C27 | H30 | 1.104892 |
| C27 | H28 | 1.104652 |
| C27 | H29 | 1.098731 |
| C31 | H32 | 1.104811 |
| C31 | H34 | 1.104657 |
| C31 | H33 | 1.098926 |
| C35 | C37 | 1.412480 |
| C35 | C36 | 1.408726 |
| C36 | C38 | 1.397417 |
| C36 | H39 | 1.089590 |
| C37 | H41 | 1.092460 |
| C37 | C40 | 1.392975 |
| C38 | C46 | 1.446562 |
| C38 | C42 | 1.400676 |
| C40 | C42 | 1.404171 |
| C40 | C48 | 1.446265 |
| C42 | N43 | 1.462762 |
| N43 | O45 | 1.214961 |
| N43 | O44 | 1.215070 |
| C46 | N47 | 1.156083 |
| C48 | N49 | 1.156093 |
Solvation input
| CPCM Dielectric | -0.04020623928001Eh |
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 | -1337.59106763228760 | Eh |
| Nuclear Repulsion | 2521.39873820830007 | Eh |
| Electronic Energy | -3858.95110896416600 | Eh |
| One Electron Energy | -6831.53934338119689 | Eh |
| Two Electron Energy | 2972.58823441703089 | Eh |
| Potential Energy | -2660.99222648777777 | Eh |
| Kinetic Energy | 1323.40115885548994 | Eh |
| Virial Ratio | 2.01072230342391 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.170291373 | -51.278027881 | 6.892263492 |
| y | 4.625809728 | -5.493872406 | -0.868062678 |
| z | -7.311099834 | 6.161955663 | -1.149144170 |
| μ [Debye] | 17.897102988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1337.59106763 | Eh |
| Dispersion correction | -0.11037416 | Eh |
| Final Single Point Energy | -1337.7013621 | Eh |
| CPCM Dielectric | -0.04020624 | Eh |
| Nuclear Repulsion | 2521.39873821 | Eh |
| Zero point vibrational energy | 0.37804062 | Eh |
| Total enthalpy | -1337.29206705 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05065022 | Eh |
| Rotational entropy | 0.01724799 | Eh |
| Translational entropy | 0.02077797 | Eh |
| Final entropy | 0.08867617 | Eh |
| Final Gibbs free energy | -1337.38074323 | Eh |
Report data
This HTML file
