GENERAL INFO
| Title: | constrD0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484836 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H24LiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.388177 |
| N1 | C3 | 1.451540 |
| N1 | C4 | 1.451442 |
| C3 | C6 | 1.526771 |
| C3 | H5 | 1.101403 |
| C3 | C14 | 1.544445 |
| C4 | H9 | 1.102553 |
| C4 | H8 | 1.110520 |
| C4 | H7 | 1.101541 |
| C6 | H10 | 1.102188 |
| C6 | H12 | 1.100252 |
| C6 | H11 | 1.101597 |
| C13 | C14 | 1.325613 |
| C13 | O15 | 1.182563 |
| C14 | C35 | 1.486753 |
| Li16 | O2 | 1.798913 |
| Li16 | O18 | 1.911003 |
| Li16 | O15 | 2.204657 |
| Li16 | O17 | 1.934796 |
| O17 | C19 | 1.416575 |
| O17 | C23 | 1.416507 |
| O18 | C27 | 1.413942 |
| O18 | C31 | 1.417683 |
| C19 | H21 | 1.104484 |
| C19 | H22 | 1.097737 |
| C19 | H20 | 1.105077 |
| C23 | H25 | 1.099569 |
| C23 | H26 | 1.104675 |
| C23 | H24 | 1.104350 |
| C27 | H28 | 1.104910 |
| C27 | H30 | 1.105275 |
| C27 | H29 | 1.098651 |
| C31 | H34 | 1.104833 |
| C31 | H33 | 1.099090 |
| C31 | H32 | 1.105149 |
| C35 | C37 | 1.409238 |
| C35 | C36 | 1.406102 |
| C36 | H39 | 1.092603 |
| C36 | C38 | 1.397110 |
| C37 | C40 | 1.393776 |
| C37 | H41 | 1.094897 |
| C38 | H43 | 1.094399 |
| C38 | C42 | 1.395807 |
| C40 | C42 | 1.398137 |
| C40 | H44 | 1.094321 |
| C42 | H45 | 1.093824 |
Solvation input
| CPCM Dielectric | -0.02309783582812Eh |
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 | -948.82754231752710 | Eh |
| Nuclear Repulsion | 1721.66676504268025 | Eh |
| Electronic Energy | -2670.46816524912811 | Eh |
| One Electron Energy | -4712.98248238399356 | Eh |
| Two Electron Energy | 2042.51431713486568 | Eh |
| Potential Energy | -1886.65001828827826 | Eh |
| Kinetic Energy | 937.82247597075116 | Eh |
| Virial Ratio | 2.01173470100019 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.579821930 | -9.842122119 | 1.737699811 |
| y | -4.251155334 | 1.701189873 | -2.549965461 |
| z | -7.604579365 | 7.560997240 | -0.043582125 |
| μ [Debye] | 7.844164841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -948.82754232 | Eh |
| Dispersion correction | -0.09244721 | Eh |
| Final Single Point Energy | -948.92534358 | Eh |
| CPCM Dielectric | -0.02309784 | Eh |
| Nuclear Repulsion | 1721.66676504 | Eh |
| Zero point vibrational energy | 0.37649832 | Eh |
| Total enthalpy | -948.52260755 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04151712 | Eh |
| Rotational entropy | 0.0163199 | Eh |
| Translational entropy | 0.02037574 | Eh |
| Final entropy | 0.07821276 | Eh |
| Final Gibbs free energy | -948.60082031 | Eh |
Report data
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