GENERAL INFO
| Title: | constrD1_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503498 |
| 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 | 1.449344 |
| N1 | C3 | 1.452973 |
| N1 | O2 | 1.387064 |
| C3 | C6 | 1.527971 |
| C3 | C14 | 1.539191 |
| C3 | H5 | 1.102466 |
| C4 | H8 | 1.111712 |
| C4 | H7 | 1.101637 |
| C4 | H9 | 1.102899 |
| C6 | H12 | 1.100261 |
| C6 | H10 | 1.102430 |
| C6 | H11 | 1.101724 |
| C13 | O16 | 1.183509 |
| C13 | C14 | 1.313439 |
| C14 | H15 | 1.094554 |
| Li17 | O19 | 1.947210 |
| Li17 | O18 | 1.924901 |
| Li17 | O2 | 1.766342 |
| Li17 | O16 | 2.229965 |
| O18 | C24 | 1.415935 |
| O18 | C20 | 1.416323 |
| O19 | C32 | 1.416977 |
| O19 | C28 | 1.415403 |
| C20 | H23 | 1.098579 |
| C20 | H22 | 1.104734 |
| C20 | H21 | 1.104622 |
| C24 | H25 | 1.105003 |
| C24 | H26 | 1.098089 |
| C24 | H27 | 1.104689 |
| C28 | H29 | 1.104726 |
| C28 | H30 | 1.098744 |
| C28 | H31 | 1.105292 |
| C32 | H35 | 1.104724 |
| C32 | H33 | 1.104571 |
| C32 | H34 | 1.098198 |
Solvation input
| CPCM Dielectric | -0.02004634472790Eh |
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 | -717.84819385230924 | Eh |
| Nuclear Repulsion | 1050.43414685241692 | Eh |
| Electronic Energy | -1768.26252962088984 | Eh |
| One Electron Energy | -3065.20544844374399 | Eh |
| Two Electron Energy | 1296.94291882285415 | Eh |
| Potential Energy | -1427.53211863234901 | Eh |
| Kinetic Energy | 709.68392478003977 | Eh |
| Virial Ratio | 2.01150409187414 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.227596676 | -1.939304467 | 2.288292209 |
| y | -0.992216653 | 0.190351050 | -0.801865603 |
| z | -4.572542969 | 5.186444828 | 0.613901859 |
| μ [Debye] | 6.357618191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -717.84819385 | Eh |
| Dispersion correction | -0.06011484 | Eh |
| Final Single Point Energy | -717.90833313 | Eh |
| CPCM Dielectric | -0.02004634 | Eh |
| Nuclear Repulsion | 1050.43414685 | Eh |
| Zero point vibrational energy | 0.29398304 | Eh |
| Total enthalpy | -717.59193324 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0346225 | Eh |
| Rotational entropy | 0.01541153 | Eh |
| Translational entropy | 0.01994347 | Eh |
| Final entropy | 0.06997749 | Eh |
| Final Gibbs free energy | -717.66191073 | Eh |
Report data
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