GENERAL INFO
| Title: | B4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484545 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C15H12F3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C27 | 1.521981 |
| C1 | C6 | 1.396954 |
| C1 | C2 | 1.391853 |
| C2 | C3 | 1.378800 |
| C2 | H7 | 1.082462 |
| C3 | H8 | 1.084504 |
| C3 | C4 | 1.412565 |
| C4 | C11 | 1.409920 |
| C4 | C5 | 1.413660 |
| C5 | H9 | 1.082465 |
| C5 | C6 | 1.375381 |
| C6 | H10 | 1.082518 |
| C11 | C26 | 1.456879 |
| C11 | H12 | 1.087724 |
| H13 | C26 | 1.088187 |
| H14 | C26 | 1.085609 |
| C15 | C17 | 1.397308 |
| C15 | C26 | 1.543533 |
| C15 | C16 | 1.395730 |
| C16 | H19 | 1.084852 |
| C16 | C18 | 1.384963 |
| C17 | H21 | 1.085354 |
| C17 | C20 | 1.384967 |
| C18 | C22 | 1.391486 |
| C18 | H23 | 1.083373 |
| C20 | C22 | 1.391708 |
| C20 | H24 | 1.083385 |
| C22 | H25 | 1.083867 |
| C27 | F30 | 1.340309 |
| C27 | F29 | 1.337374 |
| C27 | F28 | 1.337831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -878.61980357583855 | Eh |
| Nuclear Repulsion | 1245.29092167242879 | Eh |
| Electronic Energy | -2123.91075111980945 | Eh |
| One Electron Energy | -3653.76478442551934 | Eh |
| Two Electron Energy | 1529.85403330570989 | Eh |
| Potential Energy | -1753.54109073360269 | Eh |
| Kinetic Energy | 874.92128715776425 | Eh |
| Virial Ratio | 2.00422725617991 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.603995793 | -4.264711918 | 1.339283875 |
| y | 34.165409689 | -31.213030176 | 2.952379513 |
| z | -1.948100488 | 1.806502931 | -0.141597557 |
| μ [Debye] | 8.248232796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -878.61980358 | Eh |
| Dispersion correction | -0.0697717 | Eh |
| Final Single Point Energy | -878.69275348 | Eh |
| Nuclear Repulsion | 1245.29092167 | Eh |
| Zero point vibrational energy | 0.23394032 | Eh |
| Total enthalpy | -878.44298655 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02145155 | Eh |
| Rotational entropy | 0.0159841 | Eh |
| Translational entropy | 0.02016473 | Eh |
| Final entropy | 0.05760039 | Eh |
| Final Gibbs free energy | -878.50058694 | Eh |
Report data
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