GENERAL INFO
| Title: | dimer-model1-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322261 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C47H69Dy2N2 |
| 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 | 11 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C21 | 2.626254 |
| Dy1 | C22 | 2.603704 |
| Dy1 | C47 | 2.623930 |
| Dy1 | C48 | 2.583714 |
| Dy1 | C45 | 2.635948 |
| Dy1 | C49 | 2.605533 |
| Dy1 | C46 | 2.643317 |
| Dy1 | N4 | 2.347469 |
| Dy1 | C24 | 2.633292 |
| Dy1 | C23 | 2.601230 |
| Dy1 | C20 | 2.623202 |
| Dy1 | C9 | 2.779851 |
| Dy2 | C74 | 2.633610 |
| Dy2 | C96 | 2.623592 |
| Dy2 | C72 | 2.621395 |
| Dy2 | C71 | 2.608227 |
| Dy2 | C70 | 2.651926 |
| Dy2 | N3 | 2.341616 |
| Dy2 | C73 | 2.614483 |
| Dy2 | C94 | 2.604746 |
| Dy2 | C97 | 2.651975 |
| Dy2 | C93 | 2.654843 |
| Dy2 | C95 | 2.631776 |
| N3 | C5 | 1.468507 |
| N3 | C11 | 1.332029 |
| N4 | C7 | 1.290319 |
| N4 | C9 | 1.379927 |
| C5 | C7 | 1.503141 |
| C5 | C13 | 1.544753 |
| C5 | H6 | 1.099023 |
| C7 | H8 | 1.094914 |
| C9 | H10 | 1.099994 |
| C9 | C11 | 1.381347 |
| C11 | H12 | 1.093955 |
| C13 | H14 | 1.106103 |
| C13 | C16 | 1.497418 |
| C13 | H15 | 1.105407 |
| C16 | C18 | 1.335076 |
| C16 | H17 | 1.099561 |
| C18 | H115 | 1.098133 |
| C18 | H19 | 1.095585 |
| C20 | C21 | 1.424127 |
| C20 | C24 | 1.424216 |
| C20 | C25 | 1.499436 |
| C21 | C22 | 1.426686 |
| C21 | C29 | 1.497861 |
| C22 | C33 | 1.498847 |
| C22 | C23 | 1.426518 |
| C23 | C37 | 1.499949 |
| C23 | C24 | 1.423602 |
| C24 | C41 | 1.497075 |
| C25 | H27 | 1.106214 |
| C25 | H26 | 1.104582 |
| C25 | H28 | 1.102823 |
| C29 | H31 | 1.100807 |
| C29 | H30 | 1.106178 |
| C29 | H32 | 1.101059 |
| C33 | H36 | 1.104350 |
| C33 | H35 | 1.106219 |
| C33 | H34 | 1.099734 |
| C37 | H39 | 1.106266 |
| C37 | H40 | 1.102769 |
| C37 | H38 | 1.104983 |
| C41 | H43 | 1.105971 |
| C41 | H42 | 1.102040 |
| C41 | H44 | 1.101723 |
| C45 | C49 | 1.422462 |
| C45 | C46 | 1.422297 |
| C45 | C50 | 1.497297 |
| C46 | C54 | 1.498715 |
| C46 | C47 | 1.425393 |
| C47 | C48 | 1.425968 |
| C47 | C58 | 1.497579 |
| C48 | C49 | 1.427540 |
| C48 | C62 | 1.500728 |
| C49 | C66 | 1.498916 |
| C50 | H53 | 1.099501 |
| C50 | H52 | 1.106424 |
| C50 | H51 | 1.104677 |
| C54 | H56 | 1.106275 |
| C54 | H55 | 1.099417 |
| C54 | H57 | 1.104224 |
| C58 | H60 | 1.106281 |
| C58 | H61 | 1.101061 |
| C58 | H59 | 1.101540 |
| C62 | H65 | 1.103744 |
| C62 | H64 | 1.106238 |
| C62 | H63 | 1.103912 |
| C66 | H69 | 1.102393 |
| C66 | H67 | 1.103254 |
| C66 | H68 | 1.106497 |
| C70 | C74 | 1.420690 |
| C70 | C75 | 1.497655 |
| C70 | C71 | 1.425711 |
| C71 | C79 | 1.500300 |
| C71 | C72 | 1.422946 |
| C72 | C83 | 1.497497 |
| C72 | C73 | 1.425738 |
| C73 | C74 | 1.427008 |
| C73 | C85 | 1.498689 |
| C74 | C89 | 1.500759 |
| C75 | H76 | 1.101518 |
| C75 | H78 | 1.103064 |
| C75 | H77 | 1.104651 |
| C79 | H81 | 1.106815 |
| C79 | H82 | 1.103340 |
| C79 | H80 | 1.104289 |
| C83 | H84 | 1.100602 |
| C83 | H117 | 1.106063 |
| C83 | H116 | 1.102105 |
| C85 | H86 | 1.099216 |
| C85 | H88 | 1.104746 |
| C85 | H87 | 1.106258 |
| C89 | H91 | 1.105400 |
| C89 | H90 | 1.106856 |
| C89 | H92 | 1.101375 |
| C93 | C94 | 1.427871 |
| C93 | C97 | 1.420751 |
| C93 | C98 | 1.498288 |
| C94 | C118 | 1.500836 |
| C94 | C95 | 1.424753 |
| C95 | C103 | 1.496186 |
| C95 | C96 | 1.423488 |
| C96 | C107 | 1.499396 |
| C96 | C97 | 1.426961 |
| C97 | C111 | 1.501548 |
| C98 | H101 | 1.102037 |
| C98 | H99 | 1.100267 |
| C98 | H100 | 1.105873 |
| H102 | C118 | 1.104595 |
| C103 | H105 | 1.106216 |
| C103 | H104 | 1.100235 |
| C103 | H106 | 1.100674 |
| C107 | H108 | 1.099917 |
| C107 | H110 | 1.105258 |
| C107 | H109 | 1.106484 |
| C111 | H113 | 1.105049 |
| C111 | H114 | 1.101630 |
| C111 | H112 | 1.107483 |
| C118 | H120 | 1.102942 |
| C118 | H119 | 1.106450 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2108.96 |
| volume | 6755.64 |
| SCREENING CHARGE: | |
| cosmo | -1.053324 |
| correction | 0.053238 |
| total | -1.000087 |
| ENERGIES [a.u.]: | |
| Total energy | -3710.7631664981263 |
| Total energy + OC corr. | -3710.7612142459 |
| Dielectric energy | -0.0275983325 |
| Diel. energy + OC corr. | -0.0256460803 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.669587 | 28.344216 | -0.325371 |
| y | -19.580186 | 19.398869 | -0.181317 |
| z | -13.446227 | 13.170583 | -0.275644 |
| μ [Debye] | 1.1778 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 15600.418749 | -15822.279537 | -221.860787 |
| yy | 7703.884825 | -7949.485583 | -245.600758 |
| zz | 13556.133587 | -13782.347268 | -226.213681 |
| xy | 4184.936034 | -4168.275776 | 16.660257 |
| xz | -9565.974923 | 9544.563417 | -21.411506 |
| yz | -4006.097179 | 3998.764628 | -7.332552 |
| 1/3 trace | -231.225076 |
| Anisotropy | 53.371767 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 225 |
| Occupied orbitals beta | 215 |
| Secondary orbitals alpha | 1894 |
| Secondary orbitals beta | 1904 |
| Number of basis functions | 2119 |
Final results
| Total energy pbe0 | -3710.763166498 | Eh |
| D3 Dispersion correction | -0.126817478 | |
| Multiplicity (from alpha-beta) | 11 | |
| <S^2> | 31.124 | (expected value: 30.000) |
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