GENERAL INFO
| Title: | constrD1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484837 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C9H20LiNO4 |
| Calculation type: | Geometry optimization Minimum Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C4 | 1.449616 |
| N1 | C3 | 1.453379 |
| N1 | O2 | 1.386456 |
| C3 | C6 | 1.528139 |
| C3 | C14 | 1.537742 |
| C3 | H5 | 1.102562 |
| C4 | H8 | 1.111669 |
| C4 | H7 | 1.101575 |
| C4 | H9 | 1.102804 |
| C6 | H12 | 1.100287 |
| C6 | H10 | 1.102431 |
| C6 | H11 | 1.101767 |
| C13 | O16 | 1.184513 |
| C13 | C14 | 1.313799 |
| C14 | H15 | 1.094608 |
| Li17 | O19 | 1.946851 |
| Li17 | O18 | 1.924879 |
| Li17 | O2 | 1.767562 |
| Li17 | O16 | 2.216164 |
| O18 | C24 | 1.415929 |
| O18 | C20 | 1.416360 |
| O19 | C32 | 1.417028 |
| O19 | C28 | 1.415490 |
| C20 | H23 | 1.098599 |
| C20 | H22 | 1.104732 |
| C20 | H21 | 1.104614 |
| C24 | H25 | 1.105007 |
| C24 | H26 | 1.098087 |
| C24 | H27 | 1.104681 |
| C28 | H29 | 1.104703 |
| C28 | H30 | 1.098752 |
| C28 | H31 | 1.105286 |
| C32 | H35 | 1.104698 |
| C32 | H33 | 1.104577 |
| C32 | H34 | 1.098228 |
Solvation input
| CPCM Dielectric | -0.01897325241013Eh |
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 | -717.84298635511368 | Eh |
| Nuclear Repulsion | 1061.05247727620622 | Eh |
| Electronic Energy | -1778.87634527965974 | Eh |
| One Electron Energy | -3086.23900803545757 | Eh |
| Two Electron Energy | 1307.36266275579783 | Eh |
| Potential Energy | -1427.55435470959992 | Eh |
| Kinetic Energy | 709.71136835448635 | Eh |
| Virial Ratio | 2.01145764089912 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.108419943 | -1.821007198 | 2.287412744 |
| y | -0.952525510 | 0.168779494 | -0.783746015 |
| z | -4.670060026 | 5.192507467 | 0.522447441 |
| μ [Debye] | 6.287786749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -717.84298636 | Eh |
| Dispersion correction | -0.06009866 | Eh |
| Final Single Point Energy | -717.9089487 | Eh |
| CPCM Dielectric | -0.01897325 | Eh |
| Nuclear Repulsion | 1061.05247728 | Eh |
| Zero point vibrational energy | 0.29386844 | Eh |
| Total enthalpy | -717.59258621 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03509383 | Eh |
| Rotational entropy | 0.01541265 | Eh |
| Translational entropy | 0.01994347 | Eh |
| Final entropy | 0.07044994 | Eh |
| Final Gibbs free energy | -717.66303616 | Eh |
Report data
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