GENERAL INFO
| Title: | TSIIIai_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488902 |
| 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 | 1.411000 |
| C1 | H29 | 1.082435 |
| C1 | C2 | 1.360887 |
| C2 | C3 | 1.411488 |
| C2 | H30 | 1.080964 |
| C3 | C4 | 1.470730 |
| C3 | C11 | 1.382923 |
| C4 | N5 | 1.355782 |
| C4 | C10 | 1.372729 |
| N5 | C6 | 1.460684 |
| N5 | N8 | 1.298610 |
| C6 | H31 | 1.090713 |
| C6 | C7 | 1.514645 |
| C6 | H32 | 1.086741 |
| C7 | H35 | 1.087865 |
| C7 | H34 | 1.088867 |
| C7 | H33 | 1.087949 |
| N8 | N9 | 1.297295 |
| N9 | C10 | 1.338527 |
| N9 | C47 | 1.469297 |
| C10 | H36 | 1.092018 |
| C11 | C12 | 1.482935 |
| C11 | C23 | 1.424798 |
| C12 | C13 | 1.378247 |
| C12 | C18 | 1.425018 |
| C13 | C15 | 1.415696 |
| C13 | O14 | 1.336805 |
| O14 | H132 | 0.968460 |
| C15 | C16 | 1.361052 |
| C15 | H37 | 1.083032 |
| C16 | H38 | 1.083339 |
| C16 | C17 | 1.415019 |
| C17 | C22 | 1.411215 |
| C17 | C18 | 1.418985 |
| C18 | C19 | 1.415054 |
| C19 | C20 | 1.368374 |
| C19 | H39 | 1.082279 |
| C20 | H40 | 1.082168 |
| C20 | C21 | 1.406433 |
| C21 | C22 | 1.367475 |
| C21 | H41 | 1.081384 |
| C22 | H42 | 1.083558 |
| C23 | C28 | 1.414444 |
| C23 | C24 | 1.418250 |
| C24 | C25 | 1.412707 |
| C25 | H43 | 1.083052 |
| C25 | C26 | 1.365978 |
| C26 | C27 | 1.408183 |
| C26 | H44 | 1.081900 |
| C27 | C28 | 1.366370 |
| C27 | H45 | 1.082091 |
| C28 | H46 | 1.080790 |
| C47 | H108 | 1.088790 |
| C47 | H109 | 1.089107 |
| C47 | C48 | 1.493681 |
| C48 | C49 | 1.427394 |
| C48 | C71 | 1.377548 |
| C49 | C64 | 1.422538 |
| C49 | O50 | 1.275713 |
| O50 | Co51 | 2.022744 |
| Co51 | N62 | 2.153502 |
| Co51 | O136 | 1.981941 |
| Co51 | N52 | 2.078272 |
| Co51 | O128 | 2.109727 |
| N52 | S53 | 1.584962 |
| N52 | C60 | 1.448179 |
| S53 | C54 | 1.844752 |
| S53 | O59 | 1.450803 |
| S53 | O58 | 1.459663 |
| C54 | F55 | 1.330213 |
| C54 | F56 | 1.328759 |
| C54 | F57 | 1.325385 |
| C60 | C97 | 1.516919 |
| C60 | C61 | 1.544750 |
| C60 | H72 | 1.094269 |
| C61 | N62 | 1.447492 |
| C61 | H73 | 1.099233 |
| C61 | C86 | 1.519651 |
| N62 | C63 | 1.273188 |
| C63 | H74 | 1.095973 |
| C63 | C64 | 1.439778 |
| C64 | C65 | 1.400220 |
| C65 | C66 | 1.380003 |
| C65 | H75 | 1.084008 |
| C66 | C67 | 1.523629 |
| C66 | C71 | 1.399811 |
| C67 | C70 | 1.534386 |
| C67 | C69 | 1.528662 |
| C67 | C68 | 1.534542 |
| C68 | H76 | 1.092263 |
| C68 | H77 | 1.091034 |
| C68 | H78 | 1.091093 |
| C69 | H79 | 1.091329 |
| C69 | H81 | 1.091499 |
| C69 | H80 | 1.091138 |
| C70 | H83 | 1.090826 |
| C70 | H82 | 1.090742 |
| C70 | H84 | 1.092285 |
| C71 | H85 | 1.085650 |
| C86 | C87 | 1.389457 |
| C86 | C88 | 1.394125 |
| C87 | H92 | 1.079556 |
| C87 | C89 | 1.389072 |
| C88 | C90 | 1.385118 |
| C88 | H93 | 1.083762 |
| C89 | C91 | 1.384930 |
| C89 | H94 | 1.082077 |
| C90 | C91 | 1.388500 |
| C90 | H95 | 1.083060 |
| C91 | H96 | 1.081822 |
| C97 | C99 | 1.388251 |
| C97 | C98 | 1.392175 |
| C98 | H103 | 1.084991 |
| C98 | C100 | 1.385271 |
| C99 | H104 | 1.080722 |
| C99 | C101 | 1.387819 |
| C100 | H105 | 1.082261 |
| C100 | C102 | 1.387445 |
| C101 | H106 | 1.082166 |
| C101 | C102 | 1.385586 |
| C102 | H107 | 1.082238 |
| H110 | C111 | 1.082998 |
| C111 | C112 | 1.368224 |
| C111 | C116 | 1.411259 |
| C112 | H121 | 1.082056 |
| C112 | C113 | 1.409343 |
| C113 | C114 | 1.367080 |
| C113 | H122 | 1.081808 |
| C114 | C115 | 1.412652 |
| C114 | H123 | 1.083764 |
| C115 | C120 | 1.409699 |
| C115 | C116 | 1.418096 |
| C116 | C117 | 1.417443 |
| C117 | C118 | 1.362138 |
| C117 | H126 | 1.082661 |
| C118 | H125 | 1.082612 |
| C118 | C119 | 1.415463 |
| C119 | C127 | 1.461270 |
| C119 | C120 | 1.370959 |
| C120 | H124 | 1.085203 |
| C127 | H129 | 1.099002 |
| C127 | O128 | 1.210077 |
| C130 | H133 | 1.077145 |
| C130 | H131 | 1.073170 |
| C130 | N134 | 1.302172 |
| N134 | O135 | 1.262550 |
| N134 | O136 | 1.293311 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2675.70 |
| volume | 8503.69 |
| SCREENING CHARGE: | |
| cosmo | -0.061080 |
| correction | 0.059932 |
| total | -0.001148 |
| ENERGIES [a.u.]: | |
| Total energy | -5368.9901502523508 |
| Total energy + OC corr. | -5368.9896817206 |
| Dielectric energy | -0.0644960469 |
| Diel. energy + OC corr. | -0.0640275152 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.958172 | 4.679309 | -4.278863 |
| y | -94.126576 | 85.325900 | -8.800676 |
| z | -10.172276 | 6.903916 | -3.268360 |
| μ [Debye] | 26.2235 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 29318.623045 | -29628.041763 | -309.418718 |
| yy | 22571.743908 | -22930.383404 | -358.639496 |
| zz | 9416.416565 | -9763.263440 | -346.846875 |
| xy | 4185.051811 | -4200.226474 | -15.174664 |
| xz | 596.965878 | -601.689471 | -4.723593 |
| yz | 861.911087 | -885.183617 | -23.272530 |
| 1/3 trace | -338.301696 |
| Anisotropy | 66.059739 |
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 | -5368.990150252 | Eh |
| Empirical dispersive energy correction | -0.416781948 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
Report data
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