GENERAL INFO
| Title: | minus-0_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314872 |
| 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 | 2.524832 |
| U1 | B15 | 2.524620 |
| U1 | B14 | 2.524538 |
| C2 | C8 | 1.503400 |
| C2 | C3 | 1.412811 |
| C2 | C7 | 1.409538 |
| C3 | C9 | 1.503152 |
| C3 | C4 | 1.409498 |
| C4 | C10 | 1.503537 |
| C4 | C5 | 1.412859 |
| C5 | C11 | 1.503129 |
| C5 | C6 | 1.409628 |
| C6 | C12 | 1.503478 |
| C6 | C7 | 1.412954 |
| C7 | C13 | 1.503229 |
| C8 | H18 | 1.092372 |
| C8 | H17 | 1.091605 |
| C8 | H19 | 1.086855 |
| C9 | H32 | 1.096080 |
| C9 | H33 | 1.088801 |
| C9 | H34 | 1.087762 |
| C10 | H30 | 1.092479 |
| C10 | H29 | 1.091299 |
| C10 | H31 | 1.087047 |
| C11 | H26 | 1.096041 |
| C11 | H27 | 1.088736 |
| C11 | H28 | 1.087757 |
| C12 | H24 | 1.092390 |
| C12 | H23 | 1.091566 |
| C12 | H25 | 1.086893 |
| C13 | H20 | 1.096049 |
| C13 | H21 | 1.088880 |
| C13 | H22 | 1.087663 |
| B14 | H41 | 1.248335 |
| B14 | H39 | 1.248269 |
| B14 | H40 | 1.241192 |
| B14 | H42 | 1.196751 |
| B15 | H38 | 1.248602 |
| B15 | H35 | 1.248502 |
| B15 | H36 | 1.241082 |
| B15 | H37 | 1.196692 |
| B16 | H43 | 1.248572 |
| B16 | H46 | 1.248456 |
| B16 | H45 | 1.241257 |
| B16 | H44 | 1.196718 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 147.088944 | -143.812548 | 3.276396 |
| y | -0.066297 | 0.069086 | 0.002789 |
| z | -0.254958 | 0.250100 | -0.004858 |
| μ [Debye] | 8.3278 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1337.293031 | -1446.644148 | -109.351117 |
| yy | 1319.615008 | -1425.133475 | -105.518467 |
| zz | 1318.624195 | -1424.109854 | -105.485660 |
| xy | 0.394626 | -0.409988 | -0.015362 |
| xz | 0.173882 | -0.177080 | -0.003199 |
| yz | 0.081017 | -0.074665 | 0.006352 |
| 1/3 trace | -106.785081 |
| Anisotropy | 3.849270 |
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 | -1026.335778250 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
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