GENERAL INFO
| Title: | constrD2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484843 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H23ClLiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.387267 |
| N1 | C3 | 1.450649 |
| N1 | C4 | 1.451483 |
| O2 | Li16 | 1.797303 |
| C3 | C6 | 1.526788 |
| C3 | H5 | 1.101470 |
| C3 | C14 | 1.544551 |
| C4 | H9 | 1.102527 |
| C4 | H8 | 1.110498 |
| C4 | H7 | 1.101430 |
| C6 | H10 | 1.102139 |
| C6 | H11 | 1.101616 |
| C6 | H12 | 1.100224 |
| C13 | C14 | 1.326517 |
| C13 | O15 | 1.182339 |
| C14 | C35 | 1.484781 |
| Li16 | O18 | 1.910549 |
| Li16 | O15 | 2.194695 |
| Li16 | O17 | 1.935188 |
| O17 | C23 | 1.416633 |
| O17 | C19 | 1.416594 |
| O18 | C31 | 1.417835 |
| O18 | C27 | 1.414024 |
| C19 | H22 | 1.097788 |
| C19 | H21 | 1.104416 |
| C19 | H20 | 1.105133 |
| C23 | H25 | 1.099596 |
| C23 | H26 | 1.104665 |
| C23 | H24 | 1.104347 |
| C27 | H28 | 1.104910 |
| C27 | H30 | 1.105282 |
| C27 | H29 | 1.098700 |
| C31 | H34 | 1.104808 |
| C31 | H33 | 1.099111 |
| C31 | H32 | 1.105119 |
| C35 | C37 | 1.409119 |
| C35 | C36 | 1.406027 |
| C36 | C38 | 1.395599 |
| C36 | H39 | 1.092227 |
| C37 | C40 | 1.392199 |
| C37 | H41 | 1.094462 |
| C38 | H44 | 1.092667 |
| C38 | C42 | 1.393054 |
| C40 | H43 | 1.092640 |
| C40 | C42 | 1.395467 |
| C42 | Cl45 | 1.743179 |
Solvation input
| CPCM Dielectric | -0.02313351609794Eh |
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 |
| Cl | 2.3800 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1408.28200578734095 | Eh |
| Nuclear Repulsion | 1948.66016477352287 | Eh |
| Electronic Energy | -3356.91541349829004 | Eh |
| One Electron Energy | -5800.51229601363775 | Eh |
| Two Electron Energy | 2443.59688251534772 | Eh |
| Potential Energy | -2804.67449155585109 | Eh |
| Kinetic Energy | 1396.39248576850991 | Eh |
| Virial Ratio | 2.00851445430995 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.722536005 | -37.613326540 | 2.109209465 |
| y | -1.604086408 | -0.918661916 | -2.522748323 |
| z | -13.576821113 | 12.999047376 | -0.577773737 |
| μ [Debye] | 8.486273754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1408.28200579 | Eh |
| Dispersion correction | -0.09728494 | Eh |
| Final Single Point Energy | -1408.38511402 | Eh |
| CPCM Dielectric | -0.02313352 | Eh |
| Nuclear Repulsion | 1948.66016477 | Eh |
| Zero point vibrational energy | 0.36727738 | Eh |
| Total enthalpy | -1407.99062607 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04296403 | Eh |
| Rotational entropy | 0.01673235 | Eh |
| Translational entropy | 0.02053506 | Eh |
| Final entropy | 0.08023145 | Eh |
| Final Gibbs free energy | -1408.07085752 | Eh |
Report data
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