GENERAL INFO
| Title: | DyCp2pyzradicalanion-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322233 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C24H34DyN2 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C14 | 2.729279 |
| Dy1 | C16 | 2.756357 |
| Dy1 | C15 | 2.743934 |
| Dy1 | C12 | 2.734975 |
| Dy1 | C13 | 2.738154 |
| Dy1 | C38 | 2.722985 |
| Dy1 | N2 | 2.399687 |
| Dy1 | C36 | 2.753229 |
| Dy1 | C35 | 2.739475 |
| Dy1 | C39 | 2.722996 |
| Dy1 | C37 | 2.727413 |
| N2 | C4 | 1.378598 |
| N2 | C10 | 1.378936 |
| N3 | C8 | 1.362125 |
| N3 | C6 | 1.362707 |
| C4 | C6 | 1.373007 |
| C4 | H5 | 1.098414 |
| C6 | H7 | 1.099723 |
| C8 | C10 | 1.373197 |
| C8 | H9 | 1.099771 |
| C10 | H11 | 1.098530 |
| C12 | C16 | 1.423268 |
| C12 | C17 | 1.499204 |
| C12 | C13 | 1.421548 |
| C13 | C14 | 1.419394 |
| C13 | C21 | 1.498572 |
| C14 | C25 | 1.499097 |
| C14 | C15 | 1.424397 |
| C15 | C16 | 1.420411 |
| C15 | C27 | 1.498904 |
| C16 | C31 | 1.498505 |
| C17 | H19 | 1.110392 |
| C17 | H18 | 1.104719 |
| C17 | H20 | 1.104327 |
| C21 | H24 | 1.102748 |
| C21 | H23 | 1.108944 |
| C21 | H22 | 1.103568 |
| C25 | H57 | 1.103153 |
| C25 | H58 | 1.109506 |
| C25 | H26 | 1.106193 |
| C27 | H30 | 1.103100 |
| C27 | H29 | 1.109391 |
| C27 | H28 | 1.106310 |
| C31 | H34 | 1.106190 |
| C31 | H33 | 1.108970 |
| C31 | H32 | 1.102535 |
| C35 | C36 | 1.421024 |
| C35 | C40 | 1.498970 |
| C35 | C39 | 1.423844 |
| C36 | C59 | 1.498255 |
| C36 | C37 | 1.422656 |
| C37 | C45 | 1.499186 |
| C37 | C38 | 1.422254 |
| C38 | C49 | 1.498736 |
| C38 | C39 | 1.419151 |
| C39 | C53 | 1.498875 |
| C40 | H43 | 1.103817 |
| C40 | H41 | 1.105043 |
| C40 | H42 | 1.110028 |
| H44 | C59 | 1.102902 |
| C45 | H48 | 1.104384 |
| C45 | H46 | 1.104780 |
| C45 | H47 | 1.110286 |
| C49 | H52 | 1.102330 |
| C49 | H51 | 1.108962 |
| C49 | H50 | 1.104389 |
| C53 | H56 | 1.105514 |
| C53 | H54 | 1.103246 |
| C53 | H55 | 1.109264 |
| C59 | H61 | 1.105043 |
| C59 | H60 | 1.109303 |
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.853657 | 1.083102 | 0.229445 |
| y | -5.503241 | 2.909812 | -2.593428 |
| z | -2.585176 | 2.722066 | 0.136890 |
| μ [Debye] | 6.6267 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3195.602078 | -3362.029409 | -166.427331 |
| yy | 4013.357852 | -4204.929111 | -191.571258 |
| zz | 1681.238300 | -1830.972855 | -149.734555 |
| xy | 35.557212 | -35.365164 | 0.192048 |
| xz | -57.079821 | 58.451295 | 1.371474 |
| yz | -155.091599 | 157.855835 | 2.764236 |
| 1/3 trace | -169.244381 |
| Anisotropy | 36.868201 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 118 |
| Occupied orbitals beta | 113 |
| Secondary orbitals alpha | 985 |
| Secondary orbitals beta | 990 |
| Number of basis functions | 1103 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe0 | -1928.899585688 | Eh |
| D3 Dispersion correction | -0.053587667 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 9.986 | (expected value: 8.750) |
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