GENERAL INFO
| Title: | 2-Naphthylcarbaldehyde_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488890 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C11H8O |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.083034 |
| C2 | C3 | 1.367490 |
| C2 | C7 | 1.410818 |
| C3 | H12 | 1.081964 |
| C3 | C4 | 1.408521 |
| C4 | H13 | 1.081746 |
| C4 | C5 | 1.366873 |
| C5 | H14 | 1.083180 |
| C5 | C6 | 1.412961 |
| C6 | C11 | 1.411058 |
| C6 | C7 | 1.418312 |
| C7 | C8 | 1.416637 |
| C8 | H17 | 1.083090 |
| C8 | C9 | 1.361395 |
| C9 | H16 | 1.081777 |
| C9 | C10 | 1.414543 |
| C10 | C11 | 1.370876 |
| C10 | C18 | 1.472765 |
| C11 | H15 | 1.085441 |
| C18 | H20 | 1.108577 |
| C18 | O19 | 1.202500 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 677.04 |
| volume | 1291.94 |
| SCREENING CHARGE: | |
| cosmo | -0.032076 |
| correction | 0.031350 |
| total | -0.000727 |
| ENERGIES [a.u.]: | |
| Total energy | -499.1549997504488 |
| Total energy + OC corr. | -499.1549451993 |
| Dielectric energy | -0.0136369052 |
| Diel. energy + OC corr. | -0.0135823541 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -746.980483 | 746.980360 | -0.000123 |
| y | -262.105823 | 264.090818 | 1.984994 |
| z | 0.295691 | -1.124448 | -0.828757 |
| μ [Debye] | 5.4674 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6804.632224 | -6859.202036 | -54.569812 |
| yy | 2036.107219 | -2106.203394 | -70.096175 |
| zz | 820.474171 | -866.933291 | -46.459119 |
| xy | 2387.657739 | -2405.739701 | -18.081963 |
| xz | -2.693604 | 10.243193 | 7.549589 |
| yz | -603.439623 | 614.028003 | 10.588380 |
| 1/3 trace | -57.041702 |
| Anisotropy | 43.829022 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 41 |
| Occupied orbitals beta | 41 |
| Secondary orbitals alpha | 379 |
| Secondary orbitals beta | 379 |
| Number of basis functions | 420 |
Final results
| Total energy b3-lyp | -499.1549997504 | Eh |
| Empirical dispersive energy correction | -0.042208406 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
This HTML file
