GENERAL INFO
| Title: | /zinc_site zn_nch5_oh |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/70 |
| Program: | TURBOMOLE 7.4.1 |
| Author: | Mariusz, Radon |
| Formula: | C5H6N5OZn |
| Calculation type: | Geometry optimization TS |
| Method(s): | DFT (pbe0, gridsize:m5) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N10 | 2.258168 |
| Zn1 | N9 | 2.255657 |
| Zn1 | N3 | 2.246887 |
| Zn1 | N4 | 2.209640 |
| Zn1 | N7 | 2.198888 |
| Zn1 | O2 | 1.897385 |
| O2 | H13 | 0.959889 |
| N3 | C6 | 1.141434 |
| N4 | C5 | 1.140986 |
| C5 | H17 | 1.074584 |
| C6 | H14 | 1.074415 |
| N7 | C8 | 1.140629 |
| C8 | H18 | 1.074619 |
| N9 | C12 | 1.141650 |
| N10 | C11 | 1.141599 |
| C11 | H16 | 1.074394 |
| C12 | H15 | 1.074529 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 861.98 |
| volume | 1718.45 |
| SCREENING CHARGE: | |
| cosmo | -1.017829 |
| correction | 0.018792 |
| total | -0.999037 |
| ENERGIES [a.u.]: | |
| Total energy | -2321.6290714236111 |
| Total energy + OC corr. | -2321.6283340566 |
| Dielectric energy | -0.1165409222 |
| Diel. energy + OC corr. | -0.1158035552 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.378543 | -8.825383 | -0.446840 |
| y | -13.421548 | 15.154623 | 1.733076 |
| z | -32.584655 | 36.131477 | 3.546822 |
| μ [Debye] | 10.0979 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 878.226204 | -888.680016 | -10.453812 |
| yy | 793.661702 | -811.945565 | -18.283863 |
| zz | 613.765802 | -654.385599 | -40.619797 |
| xy | -3.446151 | 5.786525 | 2.340373 |
| xz | -1.178568 | 3.721488 | 2.542921 |
| yz | -148.558571 | 133.748313 | -14.810258 |
| 1/3 trace | -23.119157 |
| Anisotropy | 37.801557 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 54 |
| Secondary orbitals | 371 |
| Number of basis functions | 425 |
Final results
| Total energy pbe0 | -2321.629071424 | Eh |
IR spectrum
Selected frequency :
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