GENERAL INFO
| Title: | constrD8_179-0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503515 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H24LiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.385643 |
| N1 | C4 | 1.452221 |
| N1 | C3 | 1.450131 |
| C3 | C14 | 1.542298 |
| C3 | H5 | 1.101239 |
| C3 | C6 | 1.527639 |
| C4 | H8 | 1.110216 |
| C4 | H7 | 1.101474 |
| C4 | H9 | 1.102351 |
| C6 | H10 | 1.102115 |
| C6 | H12 | 1.100092 |
| C6 | H11 | 1.101471 |
| C13 | C14 | 1.331963 |
| C13 | O15 | 1.183434 |
| C14 | C35 | 1.482157 |
| Li16 | O2 | 1.801869 |
| Li16 | O18 | 1.913688 |
| Li16 | O15 | 2.187752 |
| Li16 | O17 | 1.921640 |
| O17 | C19 | 1.416333 |
| O17 | C23 | 1.416323 |
| O18 | C31 | 1.418231 |
| O18 | C27 | 1.413867 |
| C19 | H21 | 1.104777 |
| C19 | H20 | 1.104465 |
| C19 | H22 | 1.098329 |
| C23 | H25 | 1.099085 |
| C23 | H26 | 1.104729 |
| C23 | H24 | 1.104559 |
| C27 | H30 | 1.105133 |
| C27 | H29 | 1.098898 |
| C27 | H28 | 1.104855 |
| C31 | H33 | 1.099142 |
| C31 | H34 | 1.104988 |
| C31 | H32 | 1.105124 |
| C35 | C37 | 1.412089 |
| C35 | C36 | 1.407861 |
| C36 | C38 | 1.393316 |
| C36 | H39 | 1.091483 |
| C37 | H41 | 1.094560 |
| C37 | C40 | 1.388491 |
| C38 | H44 | 1.093351 |
| C38 | C42 | 1.402883 |
| C40 | H43 | 1.093211 |
| C40 | C42 | 1.406727 |
| C42 | C45 | 1.443148 |
| C45 | C46 | 1.212481 |
| C46 | H47 | 1.079160 |
Solvation input
| CPCM Dielectric | -0.02733514841962Eh |
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 | -1024.95124395302423 | Eh |
| Nuclear Repulsion | 1865.03208225461162 | Eh |
| Electronic Energy | -2889.95481661983467 | Eh |
| One Electron Energy | -5100.50259546946199 | Eh |
| Two Electron Energy | 2210.54777884962732 | Eh |
| Potential Energy | -2037.97382440561069 | Eh |
| Kinetic Energy | 1013.02258045258634 | Eh |
| Virial Ratio | 2.01177531846833 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.241995103 | -20.958907838 | 2.283087265 |
| y | -4.018950281 | 1.469409359 | -2.549540922 |
| z | -5.064861990 | 4.720750974 | -0.344111016 |
| μ [Debye] | 8.742846217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1024.95124395 | Eh |
| Dispersion correction | -0.09793816 | Eh |
| Final Single Point Energy | -1025.04919758 | Eh |
| CPCM Dielectric | -0.02733515 | Eh |
| Nuclear Repulsion | 1865.03208225 | Eh |
| Zero point vibrational energy | 0.3865091 | Eh |
| Total enthalpy | -1024.63547895 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04505461 | Eh |
| Rotational entropy | 0.01671076 | Eh |
| Translational entropy | 0.02048872 | Eh |
| Final entropy | 0.08225408 | Eh |
| Final Gibbs free energy | -1024.7153132 | Eh |
Report data
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