GENERAL INFO
| Title: | /w_cn5_oh_oh2 PBE0_S_distorted |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/62 |
| 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 | 2.308028 |
| W1 | C8 | 2.187194 |
| W1 | C9 | 2.158608 |
| W1 | C13 | 2.150324 |
| W1 | C7 | 2.133923 |
| W1 | C12 | 2.133219 |
| W1 | O3 | 1.898335 |
| O2 | H14 | 0.965716 |
| O2 | H15 | 0.965464 |
| O3 | H16 | 0.962818 |
| N4 | C9 | 1.160231 |
| N5 | C8 | 1.161835 |
| N6 | C7 | 1.162330 |
| N10 | C13 | 1.163160 |
| N11 | C12 | 1.162264 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 781.77 |
| volume | 1580.95 |
| SCREENING CHARGE: | |
| cosmo | 1.964809 |
| correction | 0.033315 |
| total | 1.998124 |
| ENERGIES [a.u.]: | |
| Total energy | -683.5392488207741 |
| Total energy + OC corr. | -683.5491121943 |
| Dielectric energy | -0.2903995175 |
| Diel. energy + OC corr. | -0.3002628911 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -2.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.657493 | -25.954773 | -2.297279 |
| y | 1.351405 | -1.760846 | -0.409442 |
| z | -11.567167 | 11.984628 | 0.417461 |
| μ [Debye] | 6.0253 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 851.191476 | -956.068991 | -104.877515 |
| yy | 689.815302 | -801.786592 | -111.971290 |
| zz | 639.885352 | -734.373909 | -94.488557 |
| xy | 29.701802 | -35.017961 | -5.316159 |
| xz | 135.257477 | -156.910071 | -21.652594 |
| yz | -43.485501 | 50.029837 | 6.544336 |
| 1/3 trace | -103.779121 |
| Anisotropy | 43.031653 |
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 | -683.5392488208 | Eh |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
IR spectrum
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