GENERAL INFO
| Title: | constrD15_179-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/503488 |
| 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 | 1.449730 |
| N1 | C4 | 1.450781 |
| N1 | O2 | 1.386685 |
| C3 | C6 | 1.527380 |
| C3 | C14 | 1.542606 |
| C3 | H5 | 1.101364 |
| C4 | H7 | 1.101364 |
| C4 | H9 | 1.102550 |
| C4 | H8 | 1.111328 |
| C6 | H12 | 1.100006 |
| C6 | H11 | 1.101548 |
| C6 | H10 | 1.102069 |
| C13 | O15 | 1.176052 |
| C13 | C14 | 1.331153 |
| C14 | C35 | 1.481791 |
| Li16 | O2 | 1.777752 |
| Li16 | O18 | 1.915928 |
| Li16 | O17 | 1.912249 |
| O17 | C23 | 1.417019 |
| O17 | C19 | 1.417250 |
| O18 | C31 | 1.418432 |
| O18 | C27 | 1.413995 |
| C19 | H21 | 1.104474 |
| C19 | H20 | 1.104597 |
| C19 | H22 | 1.098235 |
| C23 | H26 | 1.104492 |
| C23 | H25 | 1.098510 |
| C23 | H24 | 1.104557 |
| C27 | H28 | 1.105247 |
| C27 | H29 | 1.098838 |
| C27 | H30 | 1.104791 |
| C31 | H34 | 1.104574 |
| C31 | H33 | 1.098916 |
| C31 | H32 | 1.104705 |
| C35 | C36 | 1.406414 |
| C35 | C37 | 1.410789 |
| C36 | C38 | 1.389240 |
| C36 | H39 | 1.090528 |
| C37 | H41 | 1.092988 |
| C37 | C40 | 1.384838 |
| C38 | C42 | 1.390169 |
| C38 | F45 | 1.338306 |
| C40 | F43 | 1.338137 |
| C40 | C42 | 1.393838 |
| C42 | F44 | 1.337024 |
Solvation input
| CPCM Dielectric | -0.02303377487519Eh |
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 | -1246.30114474916536 | Eh |
| Nuclear Repulsion | 2107.82804052693746 | Eh |
| Electronic Energy | -3354.10661558121865 | Eh |
| One Electron Energy | -5898.73951258820580 | Eh |
| Two Electron Energy | 2544.63289700698715 | Eh |
| Potential Energy | -2480.07808945835313 | Eh |
| Kinetic Energy | 1233.77694470918800 | Eh |
| Virial Ratio | 2.01015110558978 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.078897757 | -36.015023230 | 2.063874527 |
| y | -36.094897276 | 32.755276693 | -3.339620583 |
| z | -24.088052595 | 24.672695171 | 0.584642576 |
| μ [Debye] | 10.088873243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1246.30114475 | Eh |
| Dispersion correction | -0.09255045 | Eh |
| Final Single Point Energy | -1246.39441531 | Eh |
| CPCM Dielectric | -0.02303377 | Eh |
| Nuclear Repulsion | 2107.82804053 | Eh |
| Zero point vibrational energy | 0.35219068 | Eh |
| Total enthalpy | -1246.01335649 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04646557 | Eh |
| Rotational entropy | 0.01688731 | Eh |
| Translational entropy | 0.020618 | Eh |
| Final entropy | 0.08397087 | Eh |
| Final Gibbs free energy | -1246.09732736 | Eh |
Report data
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