GENERAL INFO
| Title: | DyCp2pyz-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322239 |
| 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 | 0 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | N2 | 2.270493 |
| Dy1 | C35 | 2.634183 |
| Dy1 | C39 | 2.633689 |
| Dy1 | C37 | 2.618917 |
| Dy1 | C36 | 2.654565 |
| Dy1 | C38 | 2.635937 |
| Dy1 | C16 | 2.623097 |
| Dy1 | C13 | 2.632252 |
| Dy1 | C14 | 2.648233 |
| Dy1 | C15 | 2.645527 |
| Dy1 | C12 | 2.589908 |
| N2 | C4 | 1.384211 |
| N2 | C10 | 1.383436 |
| N3 | C6 | 1.353296 |
| N3 | C8 | 1.355802 |
| C4 | H5 | 1.097437 |
| C4 | C6 | 1.373894 |
| C6 | H7 | 1.097896 |
| C8 | H9 | 1.097750 |
| C8 | C10 | 1.372589 |
| C10 | H11 | 1.095080 |
| C12 | C13 | 1.426474 |
| C12 | C17 | 1.500580 |
| C12 | C16 | 1.425703 |
| C13 | C21 | 1.497497 |
| C13 | C14 | 1.419181 |
| C14 | C15 | 1.427145 |
| C14 | C25 | 1.500101 |
| C15 | C16 | 1.422866 |
| C15 | C27 | 1.498368 |
| C16 | C31 | 1.499103 |
| C17 | H19 | 1.106855 |
| C17 | H20 | 1.104474 |
| C17 | H18 | 1.104256 |
| C21 | H23 | 1.106475 |
| C21 | H22 | 1.102540 |
| C21 | H24 | 1.101266 |
| C25 | H26 | 1.106561 |
| C25 | H57 | 1.100916 |
| C25 | H58 | 1.106428 |
| C27 | H28 | 1.104239 |
| C27 | H30 | 1.100124 |
| C27 | H29 | 1.106959 |
| C31 | H34 | 1.104753 |
| C31 | H33 | 1.106309 |
| C31 | H32 | 1.101052 |
| C35 | C39 | 1.428806 |
| C35 | C36 | 1.421399 |
| C35 | C40 | 1.499632 |
| C36 | C37 | 1.426855 |
| C36 | C59 | 1.496893 |
| C37 | C45 | 1.501053 |
| C37 | C38 | 1.426799 |
| C38 | C49 | 1.497063 |
| C38 | C39 | 1.419772 |
| C39 | C53 | 1.499990 |
| C40 | H41 | 1.105011 |
| C40 | H43 | 1.102421 |
| C40 | H42 | 1.107219 |
| H44 | C59 | 1.102020 |
| C45 | H46 | 1.102384 |
| C45 | H47 | 1.106713 |
| C45 | H48 | 1.104750 |
| C49 | H51 | 1.106723 |
| C49 | H50 | 1.102324 |
| C49 | H52 | 1.101936 |
| C53 | H56 | 1.105926 |
| C53 | H55 | 1.106800 |
| C53 | H54 | 1.101036 |
| C59 | H60 | 1.106962 |
| C59 | H61 | 1.100371 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1295.98 |
| volume | 3543.21 |
| SCREENING CHARGE: | |
| cosmo | -0.045416 |
| correction | 0.044680 |
| total | -0.000737 |
| ENERGIES [a.u.]: | |
| Total energy | -1928.8818749090167 |
| Total energy + OC corr. | -1928.8819116571 |
| Dielectric energy | -0.0092957537 |
| Diel. energy + OC corr. | -0.0093325018 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1194.483591 | -1192.001534 | 2.482057 |
| y | 815.363620 | -813.575530 | 1.788091 |
| z | -554.251370 | 553.981144 | -0.270226 |
| μ [Debye] | 7.8056 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9830.246249 | -9962.703256 | -132.457007 |
| yy | 5952.858891 | -6086.967819 | -134.108928 |
| zz | 3121.367620 | -3253.496224 | -132.128604 |
| xy | 4557.362261 | -4549.914148 | 7.448113 |
| xz | -3077.805425 | 3073.691128 | -4.114297 |
| yz | -2394.529754 | 2396.499224 | 1.969470 |
| 1/3 trace | -132.898180 |
| Anisotropy | 15.238802 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 118 |
| Occupied orbitals beta | 112 |
| Secondary orbitals alpha | 985 |
| Secondary orbitals beta | 991 |
| Number of basis functions | 1103 |
Final results
| Total energy pbe0 | -1928.881874909 | Eh |
| D3 Dispersion correction | -0.055984161 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.577 | (expected value: 12.000) |
Report data
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