GENERAL INFO
| Title: | IIIbi_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488894 |
| 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 | C2 | 1.362369 |
| C1 | H29 | 1.082771 |
| C1 | C24 | 1.411236 |
| C2 | C3 | 1.409788 |
| C2 | H30 | 1.082342 |
| C3 | C11 | 1.378757 |
| C3 | C4 | 1.468660 |
| C4 | N5 | 1.355285 |
| C4 | C10 | 1.369756 |
| N5 | N8 | 1.297193 |
| N5 | C6 | 1.457810 |
| C6 | C7 | 1.516528 |
| C6 | H32 | 1.087494 |
| C6 | H31 | 1.087177 |
| C7 | H33 | 1.089278 |
| C7 | H35 | 1.088939 |
| C7 | H34 | 1.089404 |
| N8 | N9 | 1.296588 |
| N9 | C47 | 1.471147 |
| N9 | C10 | 1.344586 |
| C10 | H36 | 1.084193 |
| C11 | C23 | 1.420604 |
| C11 | C12 | 1.483821 |
| C12 | C18 | 1.425128 |
| C12 | C13 | 1.385664 |
| C13 | O14 | 1.321841 |
| C13 | C15 | 1.421072 |
| O14 | H132 | 1.010952 |
| C15 | C16 | 1.357899 |
| C15 | H37 | 1.082717 |
| C16 | H38 | 1.083471 |
| C16 | C17 | 1.415625 |
| C17 | C18 | 1.418095 |
| C17 | C22 | 1.409628 |
| C18 | C19 | 1.416608 |
| C19 | H39 | 1.082651 |
| C19 | C20 | 1.369942 |
| C20 | H40 | 1.082355 |
| C20 | C21 | 1.405413 |
| C21 | H41 | 1.081600 |
| C21 | C22 | 1.368406 |
| C22 | H42 | 1.083597 |
| C23 | C24 | 1.417738 |
| C23 | C28 | 1.414095 |
| C24 | C25 | 1.412368 |
| C25 | C26 | 1.365775 |
| C25 | H43 | 1.082896 |
| C26 | H44 | 1.081853 |
| C26 | C27 | 1.408469 |
| C27 | C28 | 1.367327 |
| C27 | H45 | 1.082412 |
| C28 | H46 | 1.081902 |
| C47 | H108 | 1.088261 |
| C47 | C48 | 1.496326 |
| C47 | H109 | 1.088444 |
| C48 | C71 | 1.377799 |
| C48 | C49 | 1.423978 |
| C49 | O50 | 1.277579 |
| C49 | C64 | 1.421665 |
| O50 | Co51 | 2.008955 |
| Co51 | O136 | 2.037420 |
| Co51 | N52 | 2.058821 |
| Co51 | N62 | 2.139479 |
| Co51 | O128 | 2.099378 |
| N52 | S53 | 1.578197 |
| N52 | C60 | 1.452029 |
| S53 | C54 | 1.844666 |
| S53 | O58 | 1.456535 |
| S53 | O59 | 1.454216 |
| C54 | F57 | 1.331107 |
| C54 | F56 | 1.328730 |
| C54 | F55 | 1.327519 |
| C60 | C97 | 1.515086 |
| C60 | C61 | 1.548861 |
| C60 | H72 | 1.094492 |
| C61 | C86 | 1.517049 |
| C61 | H73 | 1.099495 |
| C61 | N62 | 1.446093 |
| N62 | C63 | 1.272174 |
| C63 | H74 | 1.095600 |
| C63 | C64 | 1.443532 |
| C64 | C65 | 1.398531 |
| C65 | H75 | 1.084120 |
| C65 | C66 | 1.381898 |
| C66 | C71 | 1.399716 |
| C66 | C67 | 1.523401 |
| C67 | C70 | 1.528426 |
| C67 | C68 | 1.534163 |
| C67 | C69 | 1.534226 |
| C68 | H78 | 1.092258 |
| C68 | H76 | 1.090667 |
| C68 | H77 | 1.090866 |
| C69 | H80 | 1.092187 |
| C69 | H81 | 1.090717 |
| C69 | H79 | 1.091092 |
| C70 | H83 | 1.091338 |
| C70 | H84 | 1.090996 |
| C70 | H82 | 1.091623 |
| C71 | H85 | 1.085884 |
| C86 | C87 | 1.389623 |
| C86 | C88 | 1.392751 |
| C87 | H92 | 1.080598 |
| C87 | C89 | 1.388250 |
| C88 | C90 | 1.384535 |
| C88 | H93 | 1.083386 |
| C89 | C91 | 1.384726 |
| C89 | H94 | 1.081983 |
| C90 | H95 | 1.082626 |
| C90 | C91 | 1.388705 |
| C91 | H96 | 1.082087 |
| C97 | C99 | 1.389963 |
| C97 | C98 | 1.391636 |
| C98 | H103 | 1.084717 |
| C98 | C100 | 1.385974 |
| C99 | C101 | 1.387206 |
| C99 | H104 | 1.080721 |
| C100 | C102 | 1.386972 |
| C100 | H105 | 1.082374 |
| C101 | C102 | 1.386455 |
| C101 | H106 | 1.082356 |
| C102 | H107 | 1.082270 |
| H110 | C111 | 1.083075 |
| C111 | C116 | 1.411839 |
| C111 | C112 | 1.367739 |
| C112 | H121 | 1.082060 |
| C112 | C113 | 1.409184 |
| C113 | H122 | 1.081983 |
| C113 | C114 | 1.366473 |
| C114 | H123 | 1.083146 |
| C114 | C115 | 1.412944 |
| C115 | C116 | 1.418894 |
| C115 | C120 | 1.408802 |
| C116 | C117 | 1.416870 |
| C117 | C118 | 1.362604 |
| C117 | H126 | 1.083060 |
| C118 | H125 | 1.082196 |
| C118 | C119 | 1.415932 |
| C119 | C127 | 1.459625 |
| C119 | C120 | 1.370869 |
| C120 | H124 | 1.084987 |
| C127 | O128 | 1.214051 |
| C127 | H129 | 1.099283 |
| C130 | H133 | 1.074717 |
| C130 | H131 | 1.076288 |
| C130 | N134 | 1.287582 |
| N134 | O136 | 1.302902 |
| N134 | O135 | 1.281317 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2684.90 |
| volume | 8394.19 |
| SCREENING CHARGE: | |
| cosmo | -0.062499 |
| correction | 0.061408 |
| total | -0.001091 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0053617970407 |
| Total energy + OC corr. | -5369.0050378920 |
| Dielectric energy | -0.0463148473 |
| Diel. energy + OC corr. | -0.0459909423 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.163873 | 19.606933 | -1.556939 |
| y | 146.980137 | -154.256749 | -7.276612 |
| z | -73.680560 | 72.810556 | -0.870004 |
| μ [Debye] | 19.0428 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 25776.391106 | -26090.347788 | -313.956682 |
| yy | 27081.320592 | -27443.799606 | -362.479014 |
| zz | 8498.157517 | -8844.791846 | -346.634329 |
| xy | 1499.536214 | -1517.171572 | -17.635358 |
| xz | -3249.757827 | 3238.743451 | -11.014376 |
| yz | 2352.534930 | -2380.423774 | -27.888844 |
| 1/3 trace | -341.023342 |
| Anisotropy | 73.939025 |
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 | -5369.005361797 | Eh |
| Empirical dispersive energy correction | -0.419778770 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
Report data
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