GENERAL INFO
| Title: | constrD15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484839 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H21F3LiNO4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C3 | 1.449437 |
| N1 | C4 | 1.450455 |
| N1 | O2 | 1.387010 |
| C3 | C14 | 1.543993 |
| C3 | C6 | 1.527031 |
| C3 | H5 | 1.101323 |
| C4 | H8 | 1.111303 |
| C4 | H9 | 1.102609 |
| C4 | H7 | 1.101413 |
| C6 | H12 | 1.100032 |
| C6 | H11 | 1.101571 |
| C6 | H10 | 1.102057 |
| C13 | C14 | 1.329516 |
| C13 | O15 | 1.175580 |
| C14 | C35 | 1.482119 |
| Li16 | O18 | 1.916350 |
| Li16 | O2 | 1.774931 |
| Li16 | O17 | 1.912977 |
| O17 | C23 | 1.416944 |
| O17 | C19 | 1.417058 |
| O18 | C27 | 1.413979 |
| O18 | C31 | 1.418507 |
| C19 | H21 | 1.104520 |
| C19 | H22 | 1.098134 |
| C19 | H20 | 1.104661 |
| C23 | H24 | 1.104593 |
| C23 | H25 | 1.098542 |
| C23 | H26 | 1.104520 |
| C27 | H30 | 1.104825 |
| C27 | H28 | 1.105253 |
| C27 | H29 | 1.098886 |
| C31 | H32 | 1.104715 |
| C31 | H34 | 1.104582 |
| C31 | H33 | 1.099012 |
| C35 | C37 | 1.410138 |
| C35 | C36 | 1.406228 |
| C36 | C38 | 1.389014 |
| C36 | H39 | 1.090672 |
| C37 | C40 | 1.385272 |
| C37 | H41 | 1.093038 |
| C38 | F45 | 1.338144 |
| C38 | C42 | 1.390528 |
| C40 | F43 | 1.337981 |
| C40 | C42 | 1.393686 |
| C42 | F44 | 1.336827 |
Solvation input
| CPCM Dielectric | -0.02288269895248Eh |
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 |
| F | 1.7300 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1246.29372567161431 | Eh |
| Nuclear Repulsion | 2127.60923458363004 | Eh |
| Electronic Energy | -3373.88031553273277 | Eh |
| One Electron Energy | -5937.79102725391658 | Eh |
| Two Electron Energy | 2563.91071172118382 | Eh |
| Potential Energy | -2480.01247345795719 | Eh |
| Kinetic Energy | 1233.71874778634287 | Eh |
| Virial Ratio | 2.01019274280125 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.116536181 | -51.998419535 | 3.118116646 |
| y | 0.388034695 | -2.646683788 | -2.258649093 |
| z | -15.197437242 | 15.097048097 | -0.100389146 |
| μ [Debye] | 9.789792042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1246.29372567 | Eh |
| Dispersion correction | -0.09260859 | Eh |
| Final Single Point Energy | -1246.394073 | Eh |
| CPCM Dielectric | -0.0228827 | Eh |
| Nuclear Repulsion | 2127.60923458 | Eh |
| Zero point vibrational energy | 0.35210995 | Eh |
| Total enthalpy | -1246.01311268 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04637321 | Eh |
| Rotational entropy | 0.01687956 | Eh |
| Translational entropy | 0.020618 | Eh |
| Final entropy | 0.08387077 | Eh |
| Final Gibbs free energy | -1246.09698345 | Eh |
Report data
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