GENERAL INFO
| Title: | /w_cn5_oh_oh PBE0_S_distorted |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/65 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H2N5O2W |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -3 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.164511 |
| C2 | W3 | 2.175892 |
| W3 | C6 | 2.195187 |
| W3 | C8 | 2.175896 |
| W3 | C13 | 2.172888 |
| W3 | C11 | 2.165691 |
| W3 | O9 | 1.986760 |
| W3 | O4 | 1.977892 |
| O4 | H14 | 0.960239 |
| N5 | C6 | 1.164147 |
| N7 | C8 | 1.164524 |
| O9 | H15 | 0.962207 |
| N10 | C11 | 1.165118 |
| N12 | C13 | 1.163873 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 781.79 |
| volume | 1556.75 |
| SCREENING CHARGE: | |
| cosmo | 2.958693 |
| correction | 0.038829 |
| total | 2.997522 |
| ENERGIES [a.u.]: | |
| Total energy | -683.0874578339300 |
| Total energy + OC corr. | -683.1030467661 |
| Dielectric energy | -0.5912586373 |
| Diel. energy + OC corr. | -0.6068475694 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -3.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.985062 | 6.722803 | 0.737741 |
| y | 4.628574 | -5.169988 | -0.541414 |
| z | -8.969929 | 10.053162 | 1.083233 |
| μ [Debye] | 3.6043 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 818.516379 | -939.877892 | -121.361512 |
| yy | 542.137171 | -641.744538 | -99.607367 |
| zz | 806.966337 | -933.201070 | -126.234733 |
| xy | -80.534053 | 93.322643 | 12.788590 |
| xz | 113.148719 | -119.828364 | -6.679645 |
| yz | 82.440023 | -88.185929 | -5.745906 |
| 1/3 trace | -115.734538 |
| Anisotropy | 36.421796 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 50 |
| Secondary orbitals | 374 |
| Occupied orbitals alpha | 50 |
| Occupied orbitals beta | 50 |
| Secondary orbitals alpha | 374 |
| Secondary orbitals beta | 374 |
| Number of basis functions | 424 |
Final results
| Total energy pbe0 | -683.0874578339 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
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