GENERAL INFO
| Title: | constrD19_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503494 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H21LiN4O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.382435 |
| N1 | C4 | 1.454527 |
| N1 | C3 | 1.449805 |
| C3 | C6 | 1.527474 |
| C3 | H5 | 1.101346 |
| C3 | C14 | 1.540228 |
| C4 | H8 | 1.109394 |
| C4 | H7 | 1.101105 |
| C4 | H9 | 1.101576 |
| C6 | H11 | 1.101606 |
| C6 | H10 | 1.101705 |
| C6 | H12 | 1.100140 |
| C13 | C14 | 1.347655 |
| C13 | O15 | 1.184472 |
| C14 | C35 | 1.464109 |
| Li16 | O15 | 2.181989 |
| Li16 | O2 | 1.825153 |
| Li16 | O18 | 1.904134 |
| Li16 | O17 | 1.916293 |
| O17 | C19 | 1.417072 |
| O17 | C23 | 1.417336 |
| O18 | C31 | 1.418755 |
| O18 | C27 | 1.415539 |
| C19 | H20 | 1.104511 |
| C19 | H21 | 1.104510 |
| C19 | H22 | 1.098176 |
| C23 | H24 | 1.104395 |
| C23 | H26 | 1.104486 |
| C23 | H25 | 1.099200 |
| C27 | H30 | 1.104863 |
| C27 | H28 | 1.104626 |
| C27 | H29 | 1.098713 |
| C31 | H32 | 1.104809 |
| C31 | H34 | 1.104606 |
| C31 | H33 | 1.098873 |
| C35 | C37 | 1.412928 |
| C35 | C36 | 1.409105 |
| C36 | C38 | 1.397304 |
| C36 | H39 | 1.089591 |
| C37 | H41 | 1.092414 |
| C37 | C40 | 1.392669 |
| C38 | C46 | 1.446548 |
| C38 | C42 | 1.400957 |
| C40 | C42 | 1.404536 |
| C40 | C48 | 1.446320 |
| C42 | N43 | 1.462251 |
| N43 | O45 | 1.215092 |
| N43 | O44 | 1.215227 |
| C46 | N47 | 1.156107 |
| C48 | N49 | 1.156107 |
Solvation input
| CPCM Dielectric | -0.04016950871619Eh |
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 | -1337.59160955298103 | Eh |
| Nuclear Repulsion | 2521.27011285776507 | Eh |
| Electronic Energy | -3858.82305474209761 | Eh |
| One Electron Energy | -6831.28205688206890 | Eh |
| Two Electron Energy | 2972.45900213997129 | Eh |
| Potential Energy | -2660.99020926932553 | Eh |
| Kinetic Energy | 1323.39859971634473 | Eh |
| Virial Ratio | 2.01072466741289 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.129370021 | -51.124379264 | 7.004990757 |
| y | 5.053143610 | -5.792735014 | -0.739591404 |
| z | -7.366472403 | 6.161896803 | -1.204575600 |
| μ [Debye] | 18.164146874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1337.59160955 | Eh |
| Dispersion correction | -0.11055114 | Eh |
| Final Single Point Energy | -1337.70198973 | Eh |
| CPCM Dielectric | -0.04016951 | Eh |
| Nuclear Repulsion | 2521.27011286 | Eh |
| Zero point vibrational energy | 0.37825656 | Eh |
| Total enthalpy | -1337.29262338 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05003086 | Eh |
| Rotational entropy | 0.01724351 | Eh |
| Translational entropy | 0.02077797 | Eh |
| Final entropy | 0.08805235 | Eh |
| Final Gibbs free energy | -1337.38067573 | Eh |
Report data
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