GENERAL INFO
| Title: | /w_cn5_oh_oh2 PBE0_S_pentabpy |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/60 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H3N5O2W |
| Calculation type: | Geometry optimization TS |
| Method(s): | U-DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -2 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| W1 | O2 | 2.237795 |
| W1 | C7 | 2.172999 |
| W1 | C9 | 2.167596 |
| W1 | C12 | 2.166876 |
| W1 | C8 | 2.162445 |
| W1 | C13 | 2.145620 |
| W1 | O3 | 1.967528 |
| O2 | H14 | 0.963881 |
| O2 | H15 | 0.963567 |
| O3 | H16 | 0.963094 |
| N4 | C9 | 1.159415 |
| N5 | C8 | 1.160807 |
| N6 | C7 | 1.158895 |
| N10 | C13 | 1.161950 |
| N11 | C12 | 1.160285 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 784.62 |
| volume | 1612.83 |
| SCREENING CHARGE: | |
| cosmo | 1.965788 |
| correction | 0.032170 |
| total | 1.997958 |
| ENERGIES [a.u.]: | |
| Total energy | -683.5251199742938 |
| Total energy + OC corr. | -683.5350015706 |
| Dielectric energy | -0.3030011794 |
| Diel. energy + OC corr. | -0.3128827758 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -2.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.193198 | -14.760119 | -1.566921 |
| y | 8.746712 | -9.686623 | -0.939911 |
| z | -24.079615 | 26.840257 | 2.760643 |
| μ [Debye] | 8.4146 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 771.669934 | -873.161401 | -101.491466 |
| yy | 928.590789 | -1052.562391 | -123.971602 |
| zz | 517.297027 | -604.586776 | -87.289750 |
| xy | -19.903976 | 20.825172 | 0.921196 |
| xz | 267.630912 | -296.133133 | -28.502221 |
| yz | 7.445356 | -8.380937 | -0.935581 |
| 1/3 trace | -104.250939 |
| Anisotropy | 58.894850 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 50 |
| Secondary orbitals | 380 |
| Occupied orbitals alpha | 50 |
| Occupied orbitals beta | 50 |
| Secondary orbitals alpha | 380 |
| Secondary orbitals beta | 380 |
| Number of basis functions | 430 |
Final results
| Total energy pbe0 | -683.5251199743 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.736 | (expected value: 0.000) |
IR spectrum
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