GENERAL INFO
| Title: | /w_cn5_oh_oh PBE_T_distorted |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/68 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H2N5O2W |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -3 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.173884 |
| C2 | W3 | 2.227447 |
| W3 | C6 | 2.177100 |
| W3 | C11 | 2.175959 |
| W3 | C8 | 2.141425 |
| W3 | C13 | 2.141301 |
| W3 | O9 | 2.077316 |
| W3 | O4 | 2.077142 |
| O4 | H14 | 0.973045 |
| N5 | C6 | 1.176770 |
| N7 | C8 | 1.178595 |
| O9 | H15 | 0.973009 |
| N10 | C11 | 1.176853 |
| N12 | C13 | 1.178583 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 780.64 |
| volume | 1591.97 |
| SCREENING CHARGE: | |
| cosmo | 2.957488 |
| correction | 0.039823 |
| total | 2.997311 |
| ENERGIES [a.u.]: | |
| Total energy | -683.1434454496580 |
| Total energy + OC corr. | -683.1593464354 |
| Dielectric energy | -0.5879992215 |
| Diel. energy + OC corr. | -0.6039002072 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -3.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.724248 | 16.082134 | 1.357886 |
| y | 14.660343 | -16.007334 | -1.346991 |
| z | 5.346417 | -5.841391 | -0.494974 |
| μ [Debye] | 5.0216 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 770.599866 | -886.821171 | -116.221304 |
| yy | 665.785326 | -774.847131 | -109.061806 |
| zz | 769.663019 | -892.417448 | -122.754429 |
| xy | -196.369426 | 211.049480 | 14.680055 |
| xz | 113.341796 | -122.137276 | -8.795480 |
| yz | 170.265957 | -180.861044 | -10.595087 |
| 1/3 trace | -116.012513 |
| Anisotropy | 36.824924 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 50 |
| Secondary orbitals | 374 |
| Occupied orbitals alpha | 51 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 373 |
| Secondary orbitals beta | 375 |
| Number of basis functions | 424 |
Final results
| Total energy pbe | -683.1434454497 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.007 | (expected value: 2.000) |
IR spectrum
Selected frequency :
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