GENERAL INFO
| Title: | constrD0_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503478 |
| 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 | C4 | 1.452077 |
| N1 | C3 | 1.452316 |
| N1 | O2 | 1.387929 |
| C3 | C6 | 1.527173 |
| C3 | H5 | 1.101496 |
| C3 | C14 | 1.541867 |
| C4 | H7 | 1.101460 |
| C4 | H9 | 1.102383 |
| C4 | H8 | 1.110306 |
| C6 | H11 | 1.101553 |
| C6 | H12 | 1.100312 |
| C6 | H10 | 1.102209 |
| C13 | C14 | 1.327910 |
| C13 | O15 | 1.184350 |
| C14 | C35 | 1.486330 |
| Li16 | O2 | 1.808381 |
| Li16 | O18 | 1.910611 |
| Li16 | O15 | 2.189210 |
| Li16 | O17 | 1.934913 |
| O17 | C19 | 1.416943 |
| O17 | C23 | 1.416545 |
| O18 | C27 | 1.414174 |
| O18 | C31 | 1.417745 |
| C19 | H21 | 1.104398 |
| C19 | H22 | 1.097666 |
| C19 | H20 | 1.105086 |
| C23 | H25 | 1.099508 |
| C23 | H26 | 1.104653 |
| C23 | H24 | 1.104339 |
| C27 | H28 | 1.104874 |
| C27 | H30 | 1.105220 |
| C27 | H29 | 1.098628 |
| C31 | H34 | 1.104802 |
| C31 | H33 | 1.099030 |
| C31 | H32 | 1.105119 |
| C35 | C37 | 1.409753 |
| C35 | C36 | 1.406359 |
| C36 | H39 | 1.092477 |
| C36 | C38 | 1.397247 |
| C37 | H41 | 1.094893 |
| C37 | C40 | 1.393563 |
| C38 | C42 | 1.395625 |
| C38 | H43 | 1.094427 |
| C40 | C42 | 1.398309 |
| C40 | H44 | 1.094352 |
| C42 | H45 | 1.093822 |
Solvation input
| CPCM Dielectric | -0.02447047636827Eh |
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 | -948.83355299775064 | Eh |
| Nuclear Repulsion | 1703.16171881084756 | Eh |
| Electronic Energy | -2651.96834767279643 | Eh |
| One Electron Energy | -4676.10915256333192 | Eh |
| Two Electron Energy | 2024.14080489053549 | Eh |
| Potential Energy | -1886.64389385818640 | Eh |
| Kinetic Energy | 937.81034086043564 | Eh |
| Virial Ratio | 2.01175420195005 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.516774469 | -9.648487423 | 1.868287046 |
| y | -4.243699292 | 1.708812380 | -2.534886912 |
| z | -7.819513390 | 7.624536029 | -0.194977361 |
| μ [Debye] | 8.019428809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -948.833553 | Eh |
| Dispersion correction | -0.09264739 | Eh |
| Final Single Point Energy | -948.9261194 | Eh |
| CPCM Dielectric | -0.02447048 | Eh |
| Nuclear Repulsion | 1703.16171881 | Eh |
| Zero point vibrational energy | 0.37714346 | Eh |
| Total enthalpy | -948.5230935 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04036951 | Eh |
| Rotational entropy | 0.01631812 | Eh |
| Translational entropy | 0.02037574 | Eh |
| Final entropy | 0.07706337 | Eh |
| Final Gibbs free energy | -948.60015687 | Eh |
Report data
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