GENERAL INFO
| Title: | constrD14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484838 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H23LiN2O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.385529 |
| N1 | C4 | 1.452092 |
| N1 | C3 | 1.448812 |
| C3 | H5 | 1.100964 |
| C3 | C6 | 1.527150 |
| C3 | C14 | 1.544347 |
| C4 | H7 | 1.101489 |
| C4 | H9 | 1.102285 |
| C4 | H8 | 1.110251 |
| C6 | H10 | 1.101955 |
| C6 | H12 | 1.100074 |
| C6 | H11 | 1.101532 |
| C13 | C14 | 1.335208 |
| C13 | O15 | 1.179141 |
| C14 | C35 | 1.474655 |
| Li16 | O18 | 1.909962 |
| Li16 | O2 | 1.799258 |
| Li16 | O15 | 2.237948 |
| Li16 | O17 | 1.918658 |
| O17 | C19 | 1.416546 |
| O17 | C23 | 1.416864 |
| O18 | C31 | 1.418298 |
| O18 | C27 | 1.414199 |
| C19 | H22 | 1.098396 |
| C19 | H21 | 1.104646 |
| C19 | H20 | 1.104348 |
| C23 | H25 | 1.099142 |
| C23 | H26 | 1.104584 |
| C23 | H24 | 1.104506 |
| C27 | H30 | 1.105103 |
| C27 | H29 | 1.098871 |
| C27 | H28 | 1.104845 |
| C31 | H34 | 1.104857 |
| C31 | H32 | 1.104958 |
| C31 | H33 | 1.099121 |
| C35 | C37 | 1.415536 |
| C35 | C36 | 1.410956 |
| C36 | C38 | 1.390416 |
| C36 | H39 | 1.090749 |
| C37 | C40 | 1.385666 |
| C37 | H41 | 1.093890 |
| C38 | H44 | 1.090935 |
| C38 | C42 | 1.393988 |
| C40 | H43 | 1.090872 |
| C40 | C42 | 1.397615 |
| C42 | N45 | 1.461661 |
| N45 | O47 | 1.219072 |
| N45 | O46 | 1.219172 |
Solvation input
| CPCM Dielectric | -0.02746405698257Eh |
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 | -1153.22390210359345 | Eh |
| Nuclear Repulsion | 2047.42595209349179 | Eh |
| Electronic Energy | -3200.61958501919707 | Eh |
| One Electron Energy | -5640.55410721004228 | Eh |
| Two Electron Energy | 2439.93452219084520 | Eh |
| Potential Energy | -2293.96556229008002 | Eh |
| Kinetic Energy | 1140.74166018648634 | Eh |
| Virial Ratio | 2.01094221623769 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.805184970 | -34.026771680 | 4.778413290 |
| y | 1.113682924 | -2.805606369 | -1.691923445 |
| z | -6.743384399 | 6.197858733 | -0.545525666 |
| μ [Debye] | 12.959041653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1153.2239021 | Eh |
| Dispersion correction | -0.09785938 | Eh |
| Final Single Point Energy | -1153.32176775 | Eh |
| CPCM Dielectric | -0.02746406 | Eh |
| Nuclear Repulsion | 2047.42595209 | Eh |
| Zero point vibrational energy | 0.38025425 | Eh |
| Total enthalpy | -1152.91328826 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04577963 | Eh |
| Rotational entropy | 0.01688806 | Eh |
| Translational entropy | 0.02058049 | Eh |
| Final entropy | 0.08324817 | Eh |
| Final Gibbs free energy | -1152.99645095 | Eh |
Report data
This HTML file
