GENERAL INFO
| Title: | plus-0_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314869 |
| 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 | B15 | 2.525685 |
| U1 | B14 | 2.525667 |
| U1 | B16 | 2.525596 |
| C2 | C8 | 1.503022 |
| C2 | C3 | 1.411663 |
| C2 | C7 | 1.408430 |
| C3 | C9 | 1.503223 |
| C3 | C4 | 1.408284 |
| C4 | C10 | 1.503121 |
| C4 | C5 | 1.411611 |
| C5 | C11 | 1.503418 |
| C5 | C6 | 1.408442 |
| C6 | C12 | 1.503097 |
| C6 | C7 | 1.411800 |
| C7 | C13 | 1.503392 |
| C8 | H18 | 1.093127 |
| C8 | H17 | 1.091108 |
| C8 | H19 | 1.087186 |
| C9 | H32 | 1.096017 |
| C9 | H33 | 1.088820 |
| C9 | H34 | 1.087972 |
| C10 | H30 | 1.093235 |
| C10 | H29 | 1.090699 |
| C10 | H31 | 1.087451 |
| C11 | H26 | 1.095968 |
| C11 | H27 | 1.088853 |
| C11 | H28 | 1.088030 |
| C12 | H24 | 1.093262 |
| C12 | H23 | 1.090899 |
| C12 | H25 | 1.087292 |
| C13 | H20 | 1.095924 |
| C13 | H21 | 1.088845 |
| C13 | H22 | 1.088032 |
| B14 | H39 | 1.247893 |
| B14 | H41 | 1.247600 |
| B14 | H40 | 1.244341 |
| B14 | H42 | 1.196639 |
| B15 | H35 | 1.247999 |
| B15 | H38 | 1.247918 |
| B15 | H36 | 1.244272 |
| B15 | H37 | 1.196598 |
| B16 | H43 | 1.248090 |
| B16 | H46 | 1.247612 |
| B16 | H45 | 1.244221 |
| B16 | H44 | 1.196618 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.340104 | -157.024852 | 3.315252 |
| y | -0.072623 | 0.069546 | -0.003078 |
| z | -0.107845 | 0.107881 | 0.000036 |
| μ [Debye] | 8.4265 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1477.767157 | -1586.688118 | -108.920962 |
| yy | 1325.918515 | -1431.921040 | -106.002525 |
| zz | 1324.406330 | -1430.396783 | -105.990453 |
| xy | 0.486339 | -0.483195 | 0.003145 |
| xz | 0.015863 | -0.000007 | 0.015856 |
| yz | -0.448003 | 0.456906 | 0.008903 |
| 1/3 trace | -106.971313 |
| Anisotropy | 2.924666 |
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 | -1026.335871500 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
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