GENERAL INFO
| Title: | /w_cn5_oh_oh PBE_S_distorted |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/69 |
| 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 | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.178803 |
| C2 | W3 | 2.176232 |
| W3 | C6 | 2.195625 |
| W3 | C8 | 2.176288 |
| W3 | C13 | 2.169304 |
| W3 | C11 | 2.161014 |
| W3 | O9 | 2.012829 |
| W3 | O4 | 2.002265 |
| O4 | H14 | 0.973275 |
| N5 | C6 | 1.178136 |
| N7 | C8 | 1.178825 |
| O9 | H15 | 0.975401 |
| N10 | C11 | 1.180356 |
| N12 | C13 | 1.178375 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 784.64 |
| volume | 1564.55 |
| SCREENING CHARGE: | |
| cosmo | 2.956122 |
| correction | 0.041359 |
| total | 2.997481 |
| ENERGIES [a.u.]: | |
| Total energy | -683.1651729489488 |
| Total energy + OC corr. | -683.1816758603 |
| Dielectric energy | -0.5885490487 |
| Diel. energy + OC corr. | -0.6050519601 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -3.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.783157 | 6.528003 | 0.744845 |
| y | 4.630837 | -5.158268 | -0.527432 |
| z | -8.980509 | 10.083944 | 1.103435 |
| μ [Debye] | 3.6397 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 822.854553 | -944.714127 | -121.859574 |
| yy | 550.394937 | -650.827086 | -100.432148 |
| zz | 810.398379 | -937.102206 | -126.703827 |
| xy | -80.665320 | 93.641828 | 12.976508 |
| xz | 116.033925 | -122.759234 | -6.725309 |
| yz | 86.145168 | -92.522901 | -6.377733 |
| 1/3 trace | -116.331850 |
| Anisotropy | 36.732633 |
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 pbe | -683.1651729489 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
Selected frequency :
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