GENERAL INFO
| Title: | constrD18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484840 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H29LiN2O4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.388687 |
| N1 | C4 | 1.451159 |
| N1 | C3 | 1.452098 |
| C3 | H5 | 1.101798 |
| C3 | C6 | 1.526735 |
| C3 | C14 | 1.544596 |
| C4 | H8 | 1.110620 |
| C4 | H7 | 1.101603 |
| C4 | H9 | 1.102756 |
| C6 | H11 | 1.101595 |
| C6 | H12 | 1.100275 |
| C6 | H10 | 1.102305 |
| C13 | O15 | 1.185270 |
| C13 | C14 | 1.322082 |
| C14 | C35 | 1.490208 |
| Li16 | O15 | 2.181149 |
| Li16 | O2 | 1.798980 |
| Li16 | O18 | 1.913394 |
| Li16 | O17 | 1.938347 |
| O17 | C19 | 1.416100 |
| O17 | C23 | 1.416175 |
| O18 | C27 | 1.413455 |
| O18 | C31 | 1.417605 |
| C19 | H22 | 1.097760 |
| C19 | H21 | 1.104594 |
| C19 | H20 | 1.105083 |
| C23 | H25 | 1.099514 |
| C23 | H26 | 1.104762 |
| C23 | H24 | 1.104426 |
| C27 | H28 | 1.105027 |
| C27 | H30 | 1.105371 |
| C27 | H29 | 1.098746 |
| C31 | H32 | 1.105221 |
| C31 | H33 | 1.099188 |
| C31 | H34 | 1.104925 |
| C35 | C36 | 1.403413 |
| C35 | C37 | 1.405420 |
| C36 | C38 | 1.394275 |
| C36 | H39 | 1.093475 |
| C37 | C40 | 1.392123 |
| C37 | H41 | 1.095422 |
| C38 | H44 | 1.090724 |
| C38 | C42 | 1.413710 |
| C40 | H43 | 1.090751 |
| C40 | C42 | 1.415113 |
| C42 | N45 | 1.383293 |
| N45 | C46 | 1.448307 |
| N45 | C47 | 1.448292 |
| C46 | H48 | 1.098049 |
| C46 | H49 | 1.107695 |
| C46 | H50 | 1.103059 |
| C47 | H53 | 1.107630 |
| C47 | H51 | 1.098002 |
| C47 | H52 | 1.103221 |
Solvation input
| CPCM Dielectric | -0.02702625610631Eh |
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 | -1082.75428745203021 | Eh |
| Nuclear Repulsion | 2116.18437858304560 | Eh |
| Electronic Energy | -3198.90837341873521 | Eh |
| One Electron Energy | -5680.44657701931101 | Eh |
| Two Electron Energy | 2481.53820360057580 | Eh |
| Potential Energy | -2152.74558040621378 | Eh |
| Kinetic Energy | 1069.99129295418379 | Eh |
| Virial Ratio | 2.01192812930525 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.756952409 | 0.634489362 | -0.122463047 |
| y | -6.632482275 | 3.619378849 | -3.013103426 |
| z | -6.102873201 | 5.850054265 | -0.252818936 |
| μ [Debye] | 7.691913692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1082.75428745 | Eh |
| Dispersion correction | -0.10777008 | Eh |
| Final Single Point Energy | -1082.86755887 | Eh |
| CPCM Dielectric | -0.02702626 | Eh |
| Nuclear Repulsion | 2116.18437858 | Eh |
| Zero point vibrational energy | 0.44989866 | Eh |
| Total enthalpy | -1082.38708901 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04929357 | Eh |
| Rotational entropy | 0.01685685 | Eh |
| Translational entropy | 0.0205723 | Eh |
| Final entropy | 0.08672271 | Eh |
| Final Gibbs free energy | -1082.47381172 | Eh |
Report data
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