GENERAL INFO
| Title: | constrD15_178-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503486 |
| 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 | 1.450086 |
| N1 | C4 | 1.451163 |
| N1 | O2 | 1.385934 |
| C3 | C6 | 1.527632 |
| C3 | C14 | 1.541179 |
| C3 | H5 | 1.101431 |
| C4 | H7 | 1.101271 |
| C4 | H9 | 1.102452 |
| C4 | H8 | 1.111203 |
| C6 | H12 | 1.100032 |
| C6 | H11 | 1.101506 |
| C6 | H10 | 1.102061 |
| C13 | O15 | 1.177413 |
| C13 | C14 | 1.332598 |
| C14 | C35 | 1.481335 |
| Li16 | O2 | 1.779536 |
| Li16 | O18 | 1.915775 |
| Li16 | O17 | 1.912507 |
| O17 | C23 | 1.417026 |
| O17 | C19 | 1.417251 |
| O18 | C31 | 1.418392 |
| O18 | C27 | 1.414159 |
| C19 | H21 | 1.104486 |
| C19 | H20 | 1.104578 |
| C19 | H22 | 1.098262 |
| C23 | H26 | 1.104485 |
| C23 | H25 | 1.098525 |
| C23 | H24 | 1.104569 |
| C27 | H28 | 1.105221 |
| C27 | H29 | 1.098840 |
| C27 | H30 | 1.104758 |
| C31 | H34 | 1.104536 |
| C31 | H33 | 1.098901 |
| C31 | H32 | 1.104667 |
| C35 | C36 | 1.406658 |
| C35 | C37 | 1.411146 |
| C36 | C38 | 1.389297 |
| C36 | H39 | 1.090446 |
| C37 | H41 | 1.092929 |
| C37 | C40 | 1.384697 |
| C38 | C42 | 1.390039 |
| C38 | F45 | 1.338404 |
| C40 | F43 | 1.338269 |
| C40 | C42 | 1.393923 |
| C42 | F44 | 1.337158 |
Solvation input
| CPCM Dielectric | -0.02301328831810Eh |
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 | -1246.30196550421283 | Eh |
| Nuclear Repulsion | 2107.53620048487255 | Eh |
| Electronic Energy | -3353.81559668266937 | Eh |
| One Electron Energy | -5898.15372725618454 | Eh |
| Two Electron Energy | 2544.33813057351517 | Eh |
| Potential Energy | -2480.07532926120439 | Eh |
| Kinetic Energy | 1233.77336375699156 | Eh |
| Virial Ratio | 2.01015470273168 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.601756441 | -35.491202411 | 2.110554030 |
| y | -36.621568440 | 33.198609923 | -3.422958518 |
| z | -24.690778716 | 25.126233899 | 0.435455183 |
| μ [Debye] | 10.281158027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1246.3019655 | Eh |
| Dispersion correction | -0.09249325 | Eh |
| Final Single Point Energy | -1246.39515533 | Eh |
| CPCM Dielectric | -0.02301329 | Eh |
| Nuclear Repulsion | 2107.53620048 | Eh |
| Zero point vibrational energy | 0.35206834 | Eh |
| Total enthalpy | -1246.01415804 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04653821 | Eh |
| Rotational entropy | 0.01689107 | Eh |
| Translational entropy | 0.020618 | Eh |
| Final entropy | 0.08404728 | Eh |
| Final Gibbs free energy | -1246.09820532 | Eh |
Report data
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