GENERAL INFO
| Title: | minus-0_05 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314871 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C12H30B3U |
| Calculation type: | Restricted geometry optimization |
| Method(s): | U-DFT (pbe0, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| U1 | B16 | 2.525062 |
| U1 | B14 | 2.525054 |
| U1 | B15 | 2.524844 |
| C2 | C8 | 1.503453 |
| C2 | C3 | 1.412483 |
| C2 | C7 | 1.409386 |
| C3 | C9 | 1.503107 |
| C3 | C4 | 1.409337 |
| C4 | C10 | 1.503466 |
| C4 | C5 | 1.412482 |
| C5 | C11 | 1.503213 |
| C5 | C6 | 1.409396 |
| C6 | C12 | 1.503467 |
| C6 | C7 | 1.412544 |
| C7 | C13 | 1.503229 |
| C8 | H18 | 1.092678 |
| C8 | H17 | 1.091090 |
| C8 | H19 | 1.087233 |
| C9 | H32 | 1.096099 |
| C9 | H33 | 1.088724 |
| C9 | H34 | 1.087894 |
| C10 | H30 | 1.092731 |
| C10 | H29 | 1.090957 |
| C10 | H31 | 1.087327 |
| C11 | H26 | 1.096080 |
| C11 | H27 | 1.088785 |
| C11 | H28 | 1.087934 |
| C12 | H24 | 1.092760 |
| C12 | H23 | 1.091022 |
| C12 | H25 | 1.087269 |
| C13 | H20 | 1.096056 |
| C13 | H21 | 1.088771 |
| C13 | H22 | 1.087941 |
| B14 | H39 | 1.248238 |
| B14 | H41 | 1.248142 |
| B14 | H40 | 1.242061 |
| B14 | H42 | 1.196742 |
| B15 | H35 | 1.248410 |
| B15 | H38 | 1.248370 |
| B15 | H36 | 1.241890 |
| B15 | H37 | 1.196695 |
| B16 | H43 | 1.248349 |
| B16 | H46 | 1.248075 |
| B16 | H45 | 1.241918 |
| B16 | H44 | 1.196716 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 151.104743 | -147.808451 | 3.296292 |
| y | -0.159891 | 0.155933 | -0.003958 |
| z | -0.048767 | 0.048852 | 0.000085 |
| μ [Debye] | 8.3783 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1372.302173 | -1481.520322 | -109.218149 |
| yy | 1320.794136 | -1426.401775 | -105.607638 |
| zz | 1320.772422 | -1426.403434 | -105.631012 |
| xy | 0.508270 | -0.490117 | 0.018153 |
| xz | 0.537680 | -0.535414 | 0.002266 |
| yz | -0.303061 | 0.318759 | 0.015698 |
| 1/3 trace | -106.818933 |
| Anisotropy | 3.599124 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 76 |
| Occupied orbitals beta | 73 |
| Secondary orbitals alpha | 668 |
| Secondary orbitals beta | 671 |
| Number of basis functions | 744 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -1026.336400552 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
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