GENERAL INFO
| Title: | dimer-model2-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322237 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C54H78Dy2N4 |
| 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 | 11 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | N2 | 2.279050 |
| Dy1 | C43 | 2.625087 |
| Dy1 | C45 | 2.634551 |
| Dy1 | C46 | 2.657456 |
| Dy1 | C42 | 2.671331 |
| Dy1 | C44 | 2.649987 |
| Dy1 | C23 | 2.638895 |
| Dy1 | C21 | 2.652933 |
| Dy1 | C20 | 2.616141 |
| Dy1 | C19 | 2.647938 |
| Dy1 | C22 | 2.637937 |
| N2 | C4 | 1.460036 |
| N2 | C10 | 1.350789 |
| N3 | Dy70 | 2.478422 |
| N3 | C8 | 1.384845 |
| N3 | C6 | 1.293150 |
| C4 | H5 | 1.101229 |
| C4 | C6 | 1.503088 |
| C4 | C12 | 1.547750 |
| C6 | H7 | 1.091267 |
| C8 | H9 | 1.088681 |
| C8 | C10 | 1.369801 |
| C10 | H11 | 1.093378 |
| C12 | H14 | 1.105341 |
| C12 | H13 | 1.106608 |
| C12 | C15 | 1.494494 |
| C15 | C17 | 1.336004 |
| C15 | H16 | 1.097970 |
| C17 | H64 | 1.098587 |
| C17 | H18 | 1.095787 |
| C19 | C23 | 1.420430 |
| C19 | C20 | 1.426747 |
| C19 | C24 | 1.496878 |
| C20 | C21 | 1.423515 |
| C20 | C28 | 1.500634 |
| C21 | C22 | 1.423405 |
| C21 | C32 | 1.496795 |
| C22 | C23 | 1.427613 |
| C22 | C34 | 1.499255 |
| C23 | C38 | 1.501143 |
| C24 | H25 | 1.100792 |
| C24 | H26 | 1.105189 |
| C24 | H27 | 1.102570 |
| C28 | H30 | 1.106936 |
| C28 | H31 | 1.104013 |
| C28 | H29 | 1.103181 |
| C32 | H33 | 1.100811 |
| C32 | H66 | 1.106705 |
| C32 | H65 | 1.101508 |
| C34 | H37 | 1.105352 |
| C34 | H35 | 1.099853 |
| C34 | H36 | 1.106749 |
| C38 | H41 | 1.101256 |
| C38 | H39 | 1.107803 |
| C38 | H40 | 1.105395 |
| C42 | C47 | 1.498845 |
| C42 | C43 | 1.426367 |
| C42 | C46 | 1.419848 |
| C43 | C67 | 1.500392 |
| C43 | C44 | 1.423190 |
| C44 | C52 | 1.496739 |
| C44 | C45 | 1.423090 |
| C45 | C46 | 1.427997 |
| C45 | C56 | 1.499402 |
| C46 | C60 | 1.501496 |
| C47 | H50 | 1.103322 |
| C47 | H49 | 1.105202 |
| C47 | H48 | 1.100617 |
| H51 | C67 | 1.104800 |
| C52 | H55 | 1.100598 |
| C52 | H54 | 1.106831 |
| C52 | H53 | 1.101077 |
| C56 | H58 | 1.106923 |
| C56 | H59 | 1.105283 |
| C56 | H57 | 1.099829 |
| C60 | H62 | 1.105041 |
| C60 | H61 | 1.107448 |
| C60 | H63 | 1.101578 |
| C67 | H69 | 1.103327 |
| C67 | H68 | 1.107198 |
| Dy70 | C112 | 2.729999 |
| Dy70 | C115 | 2.686669 |
| Dy70 | C111 | 2.701573 |
| Dy70 | C114 | 2.692717 |
| Dy70 | C113 | 2.709487 |
| Dy70 | C90 | 2.736962 |
| Dy70 | C88 | 2.656669 |
| Dy70 | C89 | 2.690019 |
| Dy70 | C91 | 2.720766 |
| Dy70 | C92 | 2.667987 |
| Dy70 | N71 | 2.323872 |
| N71 | C79 | 1.350081 |
| N71 | C73 | 1.459811 |
| N72 | C77 | 1.375103 |
| N72 | C75 | 1.285232 |
| C73 | H74 | 1.104536 |
| C73 | C75 | 1.512263 |
| C73 | C81 | 1.554568 |
| C75 | H76 | 1.100518 |
| C77 | C79 | 1.377615 |
| C77 | H78 | 1.092998 |
| C79 | H80 | 1.096191 |
| C81 | H82 | 1.105954 |
| C81 | C84 | 1.491936 |
| C81 | H83 | 1.106738 |
| C84 | H85 | 1.099177 |
| C84 | C86 | 1.338585 |
| C86 | H87 | 1.096549 |
| C86 | H133 | 1.098288 |
| C88 | C93 | 1.498203 |
| C88 | C89 | 1.428083 |
| C88 | C92 | 1.422421 |
| C89 | C90 | 1.423348 |
| C89 | C97 | 1.499233 |
| C90 | C101 | 1.498487 |
| C90 | C91 | 1.420243 |
| C91 | C92 | 1.417577 |
| C91 | C103 | 1.494497 |
| C92 | C107 | 1.497297 |
| C93 | H95 | 1.107060 |
| C93 | H94 | 1.103610 |
| C93 | H96 | 1.099417 |
| C97 | H98 | 1.102383 |
| C97 | H100 | 1.103181 |
| C97 | H99 | 1.107463 |
| C101 | H102 | 1.104637 |
| C101 | H135 | 1.107723 |
| C101 | H134 | 1.100621 |
| C103 | H106 | 1.101049 |
| C103 | H104 | 1.102037 |
| C103 | H105 | 1.107816 |
| C107 | H109 | 1.107648 |
| C107 | H108 | 1.101670 |
| C107 | H110 | 1.103793 |
| C111 | C112 | 1.421621 |
| C111 | C115 | 1.426859 |
| C111 | C116 | 1.501645 |
| C112 | C113 | 1.420627 |
| C112 | C136 | 1.497611 |
| C113 | C121 | 1.495611 |
| C113 | C114 | 1.421524 |
| C114 | C115 | 1.420874 |
| C114 | C125 | 1.498300 |
| C115 | C129 | 1.497177 |
| C116 | H118 | 1.105412 |
| C116 | H119 | 1.101549 |
| C116 | H117 | 1.105824 |
| H120 | C136 | 1.099979 |
| C121 | H123 | 1.107362 |
| C121 | H124 | 1.101788 |
| C121 | H122 | 1.104316 |
| C125 | H127 | 1.107698 |
| C125 | H128 | 1.104680 |
| C125 | H126 | 1.101807 |
| C129 | H131 | 1.108172 |
| C129 | H132 | 1.099591 |
| C129 | H130 | 1.102395 |
| C136 | H138 | 1.101490 |
| C136 | H137 | 1.106675 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2294.60 |
| volume | 7761.37 |
| SCREENING CHARGE: | |
| cosmo | -0.060160 |
| correction | 0.059238 |
| total | -0.000922 |
| ENERGIES [a.u.]: | |
| Total energy | -4092.2515296254946 |
| Total energy + OC corr. | -4092.2515569246 |
| Dielectric energy | -0.0128050809 |
| Diel. energy + OC corr. | -0.0128323800 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 383.343086 | -380.283730 | 3.059356 |
| y | 2763.677962 | -2761.319649 | 2.358313 |
| z | 2587.477219 | -2591.535098 | -4.057879 |
| μ [Debye] | 14.2401 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 19853.342867 | -20144.971999 | -291.629132 |
| yy | 22564.575636 | -22870.005294 | -305.429658 |
| zz | 29729.312167 | -30085.417088 | -356.104921 |
| xy | 2297.442754 | -2288.229539 | 9.213215 |
| xz | -8326.602280 | 8335.989376 | 9.387096 |
| yz | 12899.494293 | -12893.502373 | 5.991919 |
| 1/3 trace | -317.721237 |
| Anisotropy | 63.910047 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 258 |
| Occupied orbitals beta | 248 |
| Secondary orbitals alpha | 2194 |
| Secondary orbitals beta | 2204 |
| Number of basis functions | 2452 |
Final results
| Total energy pbe0 | -4092.251529625 | Eh |
| D3 Dispersion correction | -0.162319942 | |
| Multiplicity (from alpha-beta) | 11 | |
| <S^2> | 31.108 | (expected value: 30.000) |
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