GENERAL INFO
| Title: | IIi_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488892 |
| 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 | 1.411923 |
| C1 | C2 | 1.363783 |
| C1 | H29 | 1.082718 |
| C2 | H30 | 1.082005 |
| C2 | C3 | 1.411594 |
| C3 | C4 | 1.467844 |
| C3 | C11 | 1.381671 |
| C4 | N5 | 1.357831 |
| C4 | C10 | 1.367959 |
| N5 | N8 | 1.295735 |
| N5 | C6 | 1.461785 |
| C6 | H32 | 1.086299 |
| C6 | C7 | 1.513865 |
| C6 | H31 | 1.090904 |
| C7 | H34 | 1.088608 |
| C7 | H35 | 1.087787 |
| C7 | H33 | 1.087992 |
| N8 | N9 | 1.295993 |
| N9 | C10 | 1.340482 |
| N9 | C47 | 1.469141 |
| C10 | H36 | 1.073583 |
| C11 | C23 | 1.424694 |
| C11 | C12 | 1.479140 |
| C12 | C13 | 1.407083 |
| C12 | C18 | 1.418886 |
| C13 | O14 | 1.281546 |
| C13 | C15 | 1.435521 |
| O14 | Co51 | 2.037044 |
| C15 | H37 | 1.080626 |
| C15 | C16 | 1.357336 |
| C16 | H38 | 1.084292 |
| C16 | C17 | 1.416784 |
| C17 | C18 | 1.421214 |
| C17 | C22 | 1.407625 |
| C18 | C19 | 1.418616 |
| C19 | H39 | 1.083276 |
| C19 | C20 | 1.370409 |
| C20 | H40 | 1.082666 |
| C20 | C21 | 1.405318 |
| C21 | H41 | 1.081533 |
| C21 | C22 | 1.369808 |
| C22 | H42 | 1.084033 |
| C23 | C24 | 1.419647 |
| C23 | C28 | 1.415550 |
| C24 | C25 | 1.413904 |
| C25 | H43 | 1.083094 |
| C25 | C26 | 1.365568 |
| C26 | C27 | 1.408335 |
| C26 | H44 | 1.081694 |
| C27 | C28 | 1.366544 |
| C27 | H45 | 1.082341 |
| C28 | H46 | 1.081826 |
| C47 | H109 | 1.088692 |
| C47 | H108 | 1.089137 |
| C47 | C48 | 1.494225 |
| C48 | C71 | 1.376781 |
| C48 | C49 | 1.425469 |
| C49 | O50 | 1.278119 |
| C49 | C64 | 1.422074 |
| O50 | Co51 | 2.049705 |
| Co51 | N52 | 2.127414 |
| Co51 | N62 | 2.137486 |
| N52 | S53 | 1.578843 |
| N52 | C60 | 1.455100 |
| S53 | C54 | 1.846414 |
| S53 | O58 | 1.458787 |
| S53 | O59 | 1.455002 |
| C54 | F57 | 1.329012 |
| C54 | F56 | 1.328655 |
| C54 | F55 | 1.328673 |
| C60 | C97 | 1.515649 |
| C60 | H72 | 1.093914 |
| C60 | C61 | 1.551505 |
| C61 | C86 | 1.514253 |
| C61 | N62 | 1.443720 |
| C61 | H73 | 1.099564 |
| N62 | C63 | 1.275597 |
| C63 | H74 | 1.095158 |
| C63 | C64 | 1.440619 |
| C64 | C65 | 1.399225 |
| C65 | C66 | 1.380187 |
| C65 | H75 | 1.083959 |
| C66 | C71 | 1.400201 |
| C66 | C67 | 1.523171 |
| C67 | C69 | 1.528255 |
| C67 | C68 | 1.534647 |
| C67 | C70 | 1.534199 |
| C68 | H78 | 1.090949 |
| C68 | H76 | 1.092233 |
| C68 | H77 | 1.091119 |
| C69 | H79 | 1.091489 |
| C69 | H81 | 1.091551 |
| C69 | H80 | 1.091028 |
| C70 | H83 | 1.090930 |
| C70 | H82 | 1.090649 |
| C70 | H84 | 1.092160 |
| C71 | H85 | 1.085736 |
| C86 | C87 | 1.391035 |
| C86 | C88 | 1.392511 |
| C87 | H92 | 1.080320 |
| C87 | C89 | 1.387282 |
| C88 | H93 | 1.082218 |
| C88 | C90 | 1.386092 |
| C89 | C91 | 1.385812 |
| C89 | H94 | 1.081966 |
| C90 | C91 | 1.387793 |
| C90 | H95 | 1.082585 |
| C91 | H96 | 1.082195 |
| C97 | C99 | 1.389359 |
| C97 | C98 | 1.392227 |
| C98 | C100 | 1.385530 |
| C98 | H103 | 1.084951 |
| C99 | H104 | 1.080510 |
| C99 | C101 | 1.387835 |
| C100 | H105 | 1.082426 |
| C100 | C102 | 1.387622 |
| C101 | H106 | 1.082305 |
| C101 | C102 | 1.386041 |
| C102 | H107 | 1.082287 |
| H110 | C111 | 1.083038 |
| C111 | C116 | 1.411268 |
| C111 | C112 | 1.368096 |
| C112 | H121 | 1.081901 |
| C112 | C113 | 1.408773 |
| C113 | H122 | 1.081802 |
| C113 | C114 | 1.366611 |
| C114 | H123 | 1.083446 |
| C114 | C115 | 1.412669 |
| C115 | C120 | 1.408901 |
| C115 | C116 | 1.418506 |
| C116 | C117 | 1.417680 |
| C117 | H126 | 1.082980 |
| C117 | C118 | 1.362245 |
| C118 | C119 | 1.416924 |
| C118 | H125 | 1.082733 |
| C119 | C127 | 1.462260 |
| C119 | C120 | 1.370695 |
| C120 | H124 | 1.084358 |
| C127 | O128 | 1.211020 |
| C127 | H129 | 1.101180 |
| C130 | H132 | 1.087132 |
| C130 | N134 | 1.475113 |
| C130 | H131 | 1.085592 |
| C130 | H133 | 1.082911 |
| N134 | O135 | 1.201503 |
| N134 | O136 | 1.215105 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2611.62 |
| volume | 8329.51 |
| SCREENING CHARGE: | |
| cosmo | -0.062117 |
| correction | 0.060993 |
| total | -0.001124 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0105622692599 |
| Total energy + OC corr. | -5369.0101720109 |
| Dielectric energy | -0.0450101616 |
| Diel. energy + OC corr. | -0.0446199032 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.626073 | -9.902150 | -3.276076 |
| y | -93.377640 | 88.410403 | -4.967237 |
| z | -32.895275 | 32.494365 | -0.400910 |
| μ [Debye] | 15.1585 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 27044.175583 | -27358.745759 | -314.570176 |
| yy | 23704.474744 | -24058.544346 | -354.069602 |
| zz | 8430.191062 | -8780.405522 | -350.214460 |
| xy | -2375.445392 | 2346.360284 | -29.085108 |
| xz | 888.276394 | -892.761057 | -4.484663 |
| yz | -593.162773 | 563.907339 | -29.255435 |
| 1/3 trace | -339.618079 |
| Anisotropy | 81.170188 |
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 | -5369.010562269 | Eh |
| Empirical dispersive energy correction | -0.427685431 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
Report data
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