GENERAL INFO
| Title: | /[Mn(Cor)(NTs)] Triplet |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/228 |
| Program: | TURBOMOLE 6.4 |
| Author: | Alcover, Gerard |
| Formula: | C 26 H 18 Mn 1 N 5 O 2 S 1 |
| Calculation type: | Restricted geometry optimization |
| Method(s): | U-DFT (b-p, ri-j, gridsize:6) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C36 | 1.787892 |
| S1 | N8 | 1.661126 |
| S1 | O3 | 1.459117 |
| S1 | O2 | 1.458815 |
| N4 | Mn53 | 1.928031 |
| N4 | C14 | 1.379454 |
| N4 | C9 | 1.377968 |
| N5 | Mn53 | 1.926997 |
| N5 | C16 | 1.397829 |
| N5 | C21 | 1.395569 |
| N6 | Mn53 | 1.952180 |
| N6 | C28 | 1.389305 |
| N6 | C23 | 1.385574 |
| N7 | Mn53 | 1.914011 |
| N7 | C30 | 1.383718 |
| N7 | C35 | 1.381267 |
| N8 | Mn53 | 1.749998 |
| C9 | C10 | 1.422281 |
| C9 | C35 | 1.410301 |
| C10 | C12 | 1.388075 |
| C10 | H11 | 1.085850 |
| C12 | C14 | 1.432591 |
| C12 | H13 | 1.086464 |
| C14 | C15 | 1.392446 |
| C15 | C16 | 1.397233 |
| C15 | H52 | 1.089395 |
| C16 | C17 | 1.432968 |
| C17 | C19 | 1.373260 |
| C17 | H18 | 1.086683 |
| C19 | C21 | 1.433220 |
| C19 | H20 | 1.086649 |
| C21 | C22 | 1.394646 |
| C22 | C23 | 1.396057 |
| C22 | H51 | 1.090301 |
| C23 | C24 | 1.434518 |
| C24 | C26 | 1.374882 |
| C24 | H25 | 1.086645 |
| C26 | C28 | 1.435022 |
| C26 | H27 | 1.086793 |
| C28 | C29 | 1.399846 |
| C29 | C30 | 1.393647 |
| C29 | H50 | 1.089709 |
| C30 | C31 | 1.432760 |
| C31 | C33 | 1.388170 |
| C31 | H32 | 1.086682 |
| C33 | C35 | 1.421303 |
| C33 | H34 | 1.085879 |
| C36 | C37 | 1.398019 |
| C36 | C44 | 1.397896 |
| C37 | C39 | 1.393908 |
| C37 | H38 | 1.089696 |
| C39 | C41 | 1.404247 |
| C39 | H40 | 1.092122 |
| C41 | C46 | 1.506828 |
| C41 | C42 | 1.404091 |
| C42 | C44 | 1.394043 |
| C42 | H43 | 1.092106 |
| C44 | H45 | 1.089690 |
| C46 | H47 | 1.101955 |
| C46 | H48 | 1.098397 |
| C46 | H49 | 1.098317 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -390.365521 | 390.511324 | 0.145803 |
| y | -208.907201 | 209.708216 | 0.801015 |
| z | -387.085855 | 386.392678 | -0.693177 |
| μ [Debye] | 2.7179 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5097.787350 | -5245.647852 | -147.860502 |
| yy | 3754.574053 | -3906.301171 | -151.727118 |
| zz | 6102.431684 | -6241.275473 | -138.843789 |
| xy | 645.776654 | -654.938181 | -9.161527 |
| xz | 2068.739034 | -2069.283755 | -0.544720 |
| yz | 679.657853 | -682.984851 | -3.326998 |
| 1/3 trace | -146.143803 |
| Anisotropy | 20.420912 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 134 |
| Occupied orbitals beta | 132 |
| Secondary orbitals alpha | 1079 |
| Secondary orbitals beta | 1081 |
| Number of basis functions | 1213 |
Final results
| Total energy b-p | -2975.959964426 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.211 | (expected value: 2.000) |
Report data
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