GENERAL INFO
| Title: | dimer-model3-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322235 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C48H68Dy2N4 |
| 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 | 13 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Dy1 | C16 | 2.641443 |
| Dy1 | C39 | 2.612183 |
| Dy1 | C37 | 2.623177 |
| Dy1 | C38 | 2.632158 |
| Dy1 | C35 | 2.635446 |
| Dy1 | C36 | 2.634360 |
| Dy1 | C15 | 2.614095 |
| Dy1 | N2 | 2.323774 |
| Dy1 | C13 | 2.598893 |
| Dy1 | C12 | 2.607491 |
| Dy1 | C14 | 2.602699 |
| N2 | C10 | 1.376248 |
| N2 | C4 | 1.379421 |
| N3 | C6 | 1.370564 |
| N3 | Dy62 | 2.466021 |
| N3 | C8 | 1.367794 |
| C4 | H5 | 1.096533 |
| C4 | C6 | 1.368379 |
| C6 | H7 | 1.091907 |
| C8 | C10 | 1.368912 |
| C8 | H9 | 1.091446 |
| C10 | H11 | 1.095642 |
| C12 | C16 | 1.423948 |
| C12 | C13 | 1.428308 |
| C12 | C17 | 1.500991 |
| C13 | C21 | 1.499177 |
| C13 | C14 | 1.420777 |
| C14 | C25 | 1.498454 |
| C14 | C15 | 1.426978 |
| C15 | C16 | 1.424754 |
| C15 | C27 | 1.500219 |
| C16 | C31 | 1.497221 |
| C17 | H19 | 1.106470 |
| C17 | H18 | 1.104026 |
| C17 | H20 | 1.103572 |
| C21 | H22 | 1.103439 |
| C21 | H23 | 1.106117 |
| C21 | H24 | 1.102278 |
| C25 | H58 | 1.106382 |
| C25 | H26 | 1.103519 |
| C25 | H57 | 1.102183 |
| C27 | H28 | 1.104932 |
| C27 | H30 | 1.101436 |
| C27 | H29 | 1.106389 |
| C31 | H34 | 1.101157 |
| C31 | H33 | 1.106723 |
| C31 | H32 | 1.101696 |
| C35 | C40 | 1.498820 |
| C35 | C36 | 1.423983 |
| C35 | C39 | 1.425985 |
| C36 | C37 | 1.427612 |
| C36 | C59 | 1.498636 |
| C37 | C45 | 1.500230 |
| C37 | C38 | 1.422178 |
| C38 | C49 | 1.497420 |
| C38 | C39 | 1.424342 |
| C39 | C53 | 1.500523 |
| C40 | H41 | 1.104852 |
| C40 | H42 | 1.106400 |
| C40 | H43 | 1.100146 |
| H44 | C59 | 1.101294 |
| C45 | H47 | 1.106508 |
| C45 | H46 | 1.105706 |
| C45 | H48 | 1.101545 |
| C49 | H50 | 1.101364 |
| C49 | H52 | 1.102306 |
| C49 | H51 | 1.106271 |
| C53 | H54 | 1.103578 |
| C53 | H56 | 1.104182 |
| C53 | H55 | 1.106787 |
| C59 | H61 | 1.103037 |
| C59 | H60 | 1.106842 |
| Dy62 | C76 | 2.731516 |
| Dy62 | C73 | 2.654059 |
| Dy62 | N63 | 2.323506 |
| Dy62 | C77 | 2.691142 |
| Dy62 | C74 | 2.698286 |
| Dy62 | C75 | 2.718827 |
| Dy62 | C98 | 2.673972 |
| Dy62 | C99 | 2.670362 |
| Dy62 | C97 | 2.683722 |
| Dy62 | C96 | 2.696182 |
| Dy62 | C100 | 2.692320 |
| N63 | C65 | 1.385638 |
| N63 | C71 | 1.382434 |
| N64 | C67 | 1.354145 |
| N64 | C69 | 1.355703 |
| C65 | H66 | 1.092945 |
| C65 | C67 | 1.372965 |
| C67 | H68 | 1.099009 |
| C69 | C71 | 1.374282 |
| C69 | H70 | 1.098065 |
| C71 | H72 | 1.091191 |
| C73 | C78 | 1.499932 |
| C73 | C77 | 1.425134 |
| C73 | C74 | 1.422435 |
| C74 | C75 | 1.421079 |
| C74 | C82 | 1.496692 |
| C75 | C76 | 1.426477 |
| C75 | C86 | 1.500025 |
| C76 | C77 | 1.419432 |
| C76 | C88 | 1.500551 |
| C77 | C92 | 1.497149 |
| C78 | H80 | 1.106191 |
| C78 | H81 | 1.101231 |
| C78 | H79 | 1.107186 |
| C82 | H85 | 1.102113 |
| C82 | H84 | 1.107985 |
| C82 | H83 | 1.099899 |
| C86 | H118 | 1.106205 |
| C86 | H119 | 1.107748 |
| C86 | H87 | 1.102279 |
| C88 | H91 | 1.101378 |
| C88 | H89 | 1.105606 |
| C88 | H90 | 1.106589 |
| C92 | H95 | 1.102924 |
| C92 | H93 | 1.100225 |
| C92 | H94 | 1.107480 |
| C96 | C101 | 1.497503 |
| C96 | C100 | 1.421835 |
| C96 | C97 | 1.422172 |
| C97 | C120 | 1.499660 |
| C97 | C98 | 1.422108 |
| C98 | C106 | 1.497590 |
| C98 | C99 | 1.424176 |
| C99 | C110 | 1.500025 |
| C99 | C100 | 1.423460 |
| C100 | C114 | 1.499023 |
| C101 | H102 | 1.101801 |
| C101 | H104 | 1.103468 |
| C101 | H103 | 1.107956 |
| H105 | C120 | 1.106949 |
| C106 | H108 | 1.107563 |
| C106 | H109 | 1.103107 |
| C106 | H107 | 1.099935 |
| C110 | H113 | 1.101311 |
| C110 | H112 | 1.107014 |
| C110 | H111 | 1.106373 |
| C114 | H117 | 1.102250 |
| C114 | H116 | 1.107000 |
| C114 | H115 | 1.103732 |
| C120 | H121 | 1.106020 |
| C120 | H122 | 1.100968 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2194.74 |
| volume | 6960.47 |
| SCREENING CHARGE: | |
| cosmo | -0.059930 |
| correction | 0.059109 |
| total | -0.000820 |
| ENERGIES [a.u.]: | |
| Total energy | -3857.8203496192978 |
| Total energy + OC corr. | -3857.8203964969 |
| Dielectric energy | -0.0146993809 |
| Diel. energy + OC corr. | -0.0147462585 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -381.405607 | 384.831951 | 3.426345 |
| y | -240.055023 | 243.060773 | 3.005750 |
| z | 181.330255 | -184.939783 | -3.609528 |
| μ [Debye] | 14.7778 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 21063.876020 | -21332.919001 | -269.042981 |
| yy | 14905.534812 | -15182.627940 | -277.093128 |
| zz | 6552.299901 | -6863.315219 | -311.015319 |
| xy | 11705.978940 | -11696.087067 | 9.891874 |
| xz | -2760.172084 | 2765.793678 | 5.621593 |
| yz | -2970.475372 | 2984.470096 | 13.994724 |
| 1/3 trace | -285.717142 |
| Anisotropy | 49.643830 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 236 |
| Occupied orbitals beta | 224 |
| Secondary orbitals alpha | 1970 |
| Secondary orbitals beta | 1982 |
| Number of basis functions | 2206 |
Final results
| Total energy pbe0 | -3857.820349619 | Eh |
| D3 Dispersion correction | -0.130544437 | |
| Multiplicity (from alpha-beta) | 13 | |
| <S^2> | 43.132 | (expected value: 42.000) |
Report data
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