GENERAL INFO
| Title: | DyCp2L1-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322243 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C27H39DyN2 |
| 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 | 0 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C23 | 2.661428 |
| Dy1 | C21 | 2.628169 |
| Dy1 | C19 | 2.656403 |
| Dy1 | C20 | 2.601241 |
| Dy1 | C22 | 2.641130 |
| Dy1 | C44 | 2.668044 |
| Dy1 | C46 | 2.658413 |
| Dy1 | C45 | 2.650847 |
| Dy1 | N2 | 2.252324 |
| Dy1 | C42 | 2.678031 |
| Dy1 | C43 | 2.642892 |
| N2 | C4 | 1.461101 |
| N2 | C10 | 1.359030 |
| N3 | C6 | 1.281727 |
| N3 | C8 | 1.380221 |
| C4 | H5 | 1.102158 |
| C4 | C6 | 1.512641 |
| C4 | C12 | 1.549457 |
| C6 | H7 | 1.100529 |
| C8 | H9 | 1.092932 |
| C8 | C10 | 1.370774 |
| C10 | H11 | 1.099160 |
| C12 | H13 | 1.105442 |
| C12 | C15 | 1.493953 |
| C12 | H14 | 1.105844 |
| C15 | C17 | 1.336517 |
| C15 | H16 | 1.098870 |
| C17 | H64 | 1.098831 |
| C17 | H18 | 1.096148 |
| C19 | C23 | 1.419082 |
| C19 | C20 | 1.426076 |
| C19 | C24 | 1.497927 |
| C20 | C28 | 1.500182 |
| C20 | C21 | 1.424094 |
| C21 | C32 | 1.498139 |
| C21 | C22 | 1.423424 |
| C22 | C23 | 1.427781 |
| C22 | C34 | 1.498653 |
| C23 | C38 | 1.501216 |
| C24 | H25 | 1.100649 |
| C24 | H27 | 1.103437 |
| C24 | H26 | 1.105629 |
| C28 | H29 | 1.105155 |
| C28 | H30 | 1.106962 |
| C28 | H31 | 1.103549 |
| C32 | H33 | 1.101310 |
| C32 | H66 | 1.106582 |
| C32 | H65 | 1.103088 |
| C34 | H36 | 1.107051 |
| C34 | H37 | 1.104898 |
| C34 | H35 | 1.099700 |
| C38 | H39 | 1.106608 |
| C38 | H41 | 1.100848 |
| C38 | H40 | 1.105856 |
| C42 | C43 | 1.426823 |
| C42 | C47 | 1.498208 |
| C42 | C46 | 1.419488 |
| C43 | C67 | 1.501647 |
| C43 | C44 | 1.426622 |
| C44 | C52 | 1.496685 |
| C44 | C45 | 1.420812 |
| C45 | C56 | 1.499015 |
| C45 | C46 | 1.427040 |
| C46 | C60 | 1.500466 |
| C47 | H49 | 1.106379 |
| C47 | H48 | 1.102237 |
| C47 | H50 | 1.100291 |
| H51 | C67 | 1.103206 |
| C52 | H53 | 1.100450 |
| C52 | H55 | 1.101478 |
| C52 | H54 | 1.107170 |
| C56 | H57 | 1.100985 |
| C56 | H58 | 1.107240 |
| C56 | H59 | 1.105285 |
| C60 | H62 | 1.106530 |
| C60 | H61 | 1.106260 |
| C60 | H63 | 1.101356 |
| C67 | H69 | 1.103929 |
| C67 | H68 | 1.106871 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1407.40 |
| volume | 3991.90 |
| SCREENING CHARGE: | |
| cosmo | -0.047220 |
| correction | 0.046376 |
| total | -0.000844 |
| ENERGIES [a.u.]: | |
| Total energy | -2046.0977132828448 |
| Total energy + OC corr. | -2046.0977592902 |
| Dielectric energy | -0.0085271482 |
| Diel. energy + OC corr. | -0.0085731555 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1031.293776 | -1029.596495 | 1.697281 |
| y | 532.900496 | -532.717893 | 0.182603 |
| z | -900.472887 | 898.365711 | -2.107176 |
| μ [Debye] | 6.8929 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7624.119889 | -7772.462380 | -148.342491 |
| yy | 3729.354147 | -3881.259147 | -151.905000 |
| zz | 7669.039325 | -7816.120227 | -147.080902 |
| xy | 1635.762247 | -1631.696887 | 4.065360 |
| xz | -4445.049967 | 4440.889230 | -4.160737 |
| yz | -1603.976650 | 1605.713573 | 1.736923 |
| 1/3 trace | -149.109464 |
| Anisotropy | 11.372988 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 129 |
| Occupied orbitals beta | 124 |
| Secondary orbitals alpha | 1097 |
| Secondary orbitals beta | 1102 |
| Number of basis functions | 1226 |
Final results
| Total energy pbe0 | -2046.097713283 | Eh |
| D3 Dispersion correction | -0.065927312 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 9.315 | (expected value: 8.750) |
Report data
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