GENERAL INFO
| Title: | IVi_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488896 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C63H55CoF3N6O7S |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C24 | 1.412712 |
| C1 | H29 | 1.082714 |
| C1 | C2 | 1.363167 |
| C2 | C3 | 1.412401 |
| C2 | H30 | 1.081896 |
| C3 | C11 | 1.382335 |
| C3 | C4 | 1.464299 |
| C4 | C10 | 1.367047 |
| C4 | N5 | 1.353756 |
| N5 | N8 | 1.300590 |
| N5 | C6 | 1.457141 |
| C6 | C7 | 1.516492 |
| C6 | H31 | 1.087990 |
| C6 | H32 | 1.088553 |
| C7 | H35 | 1.088836 |
| C7 | H34 | 1.089306 |
| C7 | H33 | 1.088534 |
| N8 | N9 | 1.296745 |
| N9 | C47 | 1.475087 |
| N9 | C10 | 1.340700 |
| C10 | H36 | 1.073016 |
| C11 | C23 | 1.419047 |
| C11 | C12 | 1.481262 |
| C12 | C13 | 1.382081 |
| C12 | C18 | 1.421698 |
| C13 | O14 | 1.332985 |
| C13 | C15 | 1.418060 |
| O14 | H132 | 1.029636 |
| C15 | C16 | 1.361854 |
| C15 | H37 | 1.082453 |
| C16 | H38 | 1.082639 |
| C16 | C17 | 1.413848 |
| C17 | C22 | 1.411310 |
| C17 | C18 | 1.417621 |
| C18 | C19 | 1.415535 |
| C19 | C20 | 1.369040 |
| C19 | H39 | 1.082985 |
| C20 | H40 | 1.082668 |
| C20 | C21 | 1.406860 |
| C21 | C22 | 1.367478 |
| C21 | H41 | 1.081705 |
| C22 | H42 | 1.082746 |
| C23 | C28 | 1.413412 |
| C23 | C24 | 1.419236 |
| C24 | C25 | 1.412849 |
| C25 | H43 | 1.082868 |
| C25 | C26 | 1.366210 |
| C26 | C27 | 1.409002 |
| C26 | H44 | 1.082198 |
| C27 | H45 | 1.081545 |
| C27 | C28 | 1.366170 |
| C28 | H46 | 1.080924 |
| C47 | H108 | 1.089996 |
| C47 | C48 | 1.498154 |
| C47 | H109 | 1.087832 |
| C48 | C71 | 1.377507 |
| C48 | C49 | 1.420934 |
| C49 | O50 | 1.284317 |
| C49 | C64 | 1.419074 |
| O50 | Co51 | 1.960824 |
| Co51 | N52 | 2.021271 |
| Co51 | N62 | 2.073642 |
| Co51 | O128 | 1.952913 |
| N52 | C60 | 1.456087 |
| N52 | S53 | 1.585065 |
| S53 | O59 | 1.454773 |
| S53 | C54 | 1.846029 |
| S53 | O58 | 1.451948 |
| C54 | F55 | 1.327553 |
| C54 | F57 | 1.328439 |
| C54 | F56 | 1.326983 |
| C60 | H72 | 1.092892 |
| C60 | C97 | 1.515503 |
| C60 | C61 | 1.555844 |
| C61 | N62 | 1.444339 |
| C61 | H73 | 1.099204 |
| C61 | C86 | 1.516081 |
| N62 | C63 | 1.275302 |
| C63 | C64 | 1.444774 |
| C63 | H74 | 1.094495 |
| C64 | C65 | 1.400640 |
| C65 | H75 | 1.083771 |
| C65 | C66 | 1.381193 |
| C66 | C71 | 1.401737 |
| C66 | C67 | 1.524906 |
| C67 | C69 | 1.532943 |
| C67 | C70 | 1.528462 |
| C67 | C68 | 1.534830 |
| C68 | H78 | 1.092075 |
| C68 | H76 | 1.090629 |
| C68 | H77 | 1.090916 |
| C69 | H80 | 1.091967 |
| C69 | H79 | 1.091442 |
| C69 | H81 | 1.090995 |
| C70 | H83 | 1.091261 |
| C70 | H84 | 1.090854 |
| C70 | H82 | 1.091676 |
| C71 | H85 | 1.085467 |
| C86 | C87 | 1.393202 |
| C86 | C88 | 1.389458 |
| C87 | H92 | 1.082084 |
| C87 | C89 | 1.385133 |
| C88 | H93 | 1.079384 |
| C88 | C90 | 1.386939 |
| C89 | H94 | 1.082361 |
| C89 | C91 | 1.387490 |
| C90 | H95 | 1.081604 |
| C90 | C91 | 1.383668 |
| C91 | H96 | 1.082099 |
| C97 | C98 | 1.392037 |
| C97 | C99 | 1.390129 |
| C98 | C100 | 1.385614 |
| C98 | H103 | 1.084787 |
| C99 | C101 | 1.387553 |
| C99 | H104 | 1.080974 |
| C100 | H105 | 1.082293 |
| C100 | C102 | 1.387195 |
| C101 | H106 | 1.082218 |
| C101 | C102 | 1.385841 |
| C102 | H107 | 1.082133 |
| H110 | C111 | 1.083521 |
| C111 | C116 | 1.412461 |
| C111 | C112 | 1.367708 |
| C112 | H121 | 1.082193 |
| C112 | C113 | 1.409201 |
| C113 | C114 | 1.367322 |
| C113 | H122 | 1.082317 |
| C114 | C115 | 1.412673 |
| C114 | H123 | 1.083480 |
| C115 | C120 | 1.412998 |
| C115 | C116 | 1.416318 |
| C116 | C117 | 1.413047 |
| C117 | C118 | 1.362884 |
| C117 | H126 | 1.082688 |
| C118 | H125 | 1.081233 |
| C118 | C119 | 1.414238 |
| C119 | C120 | 1.367536 |
| C119 | C127 | 1.512373 |
| C120 | H124 | 1.084724 |
| C127 | O128 | 1.383696 |
| C127 | C130 | 1.540799 |
| C127 | H129 | 1.101438 |
| C130 | H131 | 1.087487 |
| C130 | H133 | 1.087154 |
| C130 | N134 | 1.477686 |
| N134 | O135 | 1.208490 |
| N134 | O136 | 1.211667 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2686.30 |
| volume | 8551.48 |
| SCREENING CHARGE: | |
| cosmo | -0.059935 |
| correction | 0.058743 |
| total | -0.001193 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0265815687662 |
| Total energy + OC corr. | -5369.0261928527 |
| Dielectric energy | -0.0491023193 |
| Diel. energy + OC corr. | -0.0487136032 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.594908 | 40.801193 | 0.206285 |
| y | 118.806934 | -126.029389 | -7.222455 |
| z | -17.391986 | 16.023868 | -1.368118 |
| μ [Debye] | 18.6915 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23981.070331 | -24306.522089 | -325.451758 |
| yy | 25631.570503 | -25969.309057 | -337.738553 |
| zz | 9104.288092 | -9463.816264 | -359.528172 |
| xy | 1233.954378 | -1238.763007 | -4.808628 |
| xz | -2271.864416 | 2252.590026 | -19.274390 |
| yz | 2188.311108 | -2229.153276 | -40.842168 |
| 1/3 trace | -340.906161 |
| Anisotropy | 84.152246 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 302 |
| Occupied orbitals beta | 299 |
| Secondary orbitals alpha | 2559 |
| Secondary orbitals beta | 2562 |
| Number of basis functions | 2861 |
Final results
| Total energy b3-lyp | -5369.026581569 | Eh |
| Empirical dispersive energy correction | -0.431311754 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
Report data
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