GENERAL INFO
| Title: | IVs_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488917 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C63H55CoF3N6O7S |
| Calculation type: | Single point Minimum |
| Method(s): | U-DFT (pbeh-3c, ri-j, 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 | 1.364941 |
| C1 | H29 | 1.083142 |
| C1 | C24 | 1.412902 |
| C2 | H30 | 1.082746 |
| C2 | C3 | 1.411234 |
| C3 | C4 | 1.466174 |
| C3 | C11 | 1.379565 |
| C4 | N5 | 1.356353 |
| C4 | C10 | 1.368639 |
| N5 | N8 | 1.295382 |
| N5 | C6 | 1.460260 |
| C6 | H32 | 1.088935 |
| C6 | C7 | 1.515762 |
| C6 | H31 | 1.086616 |
| C7 | H35 | 1.088727 |
| C7 | H33 | 1.088385 |
| C7 | H34 | 1.089520 |
| N8 | N9 | 1.295588 |
| N9 | C10 | 1.344826 |
| N9 | C47 | 1.468173 |
| C10 | H36 | 1.073447 |
| C11 | C12 | 1.481284 |
| C11 | C23 | 1.422156 |
| C12 | C18 | 1.421213 |
| C12 | C13 | 1.406366 |
| C13 | C15 | 1.435644 |
| C13 | O14 | 1.287685 |
| C15 | C16 | 1.356181 |
| C15 | H37 | 1.080639 |
| C16 | C17 | 1.417000 |
| C16 | H38 | 1.084636 |
| C17 | C18 | 1.420782 |
| C17 | C22 | 1.407348 |
| C18 | C19 | 1.418660 |
| C19 | H39 | 1.082783 |
| C19 | C20 | 1.370474 |
| C20 | C21 | 1.405039 |
| C20 | H40 | 1.082811 |
| C21 | H41 | 1.081679 |
| C21 | C22 | 1.370230 |
| C22 | H42 | 1.084271 |
| C23 | C24 | 1.419087 |
| C23 | C28 | 1.413477 |
| C24 | C25 | 1.413314 |
| C25 | H43 | 1.082851 |
| C25 | C26 | 1.364700 |
| C26 | H44 | 1.081718 |
| C26 | C27 | 1.409035 |
| C27 | C28 | 1.365319 |
| C27 | H45 | 1.081812 |
| C28 | H46 | 1.081434 |
| C47 | H109 | 1.088313 |
| C47 | C48 | 1.496372 |
| C47 | H108 | 1.087837 |
| C48 | C49 | 1.417844 |
| C48 | C71 | 1.376588 |
| C49 | C64 | 1.420751 |
| C49 | O50 | 1.291217 |
| O50 | Co51 | 1.919160 |
| Co51 | N62 | 2.039684 |
| Co51 | N52 | 1.981235 |
| Co51 | O135 | 2.047644 |
| N52 | C60 | 1.446398 |
| N52 | S53 | 1.582413 |
| S53 | O59 | 1.447901 |
| S53 | C54 | 1.849609 |
| S53 | O58 | 1.456174 |
| C54 | F56 | 1.327216 |
| C54 | F57 | 1.331886 |
| C54 | F55 | 1.327614 |
| C60 | H72 | 1.093998 |
| C60 | C61 | 1.565881 |
| C60 | C97 | 1.514581 |
| C61 | N62 | 1.444506 |
| C61 | C86 | 1.512881 |
| C61 | H73 | 1.097764 |
| N62 | C63 | 1.276363 |
| C63 | C64 | 1.441681 |
| C63 | H74 | 1.093731 |
| C64 | C65 | 1.401927 |
| C65 | H75 | 1.083495 |
| C65 | C66 | 1.378114 |
| C66 | C71 | 1.399703 |
| C66 | C67 | 1.522690 |
| C67 | C69 | 1.528401 |
| C67 | C68 | 1.534972 |
| C67 | C70 | 1.533741 |
| C68 | H78 | 1.092067 |
| C68 | H76 | 1.090901 |
| C68 | H77 | 1.091136 |
| C69 | H81 | 1.091548 |
| C69 | H79 | 1.090848 |
| C69 | H80 | 1.091647 |
| C70 | H82 | 1.090796 |
| C70 | H84 | 1.091990 |
| C70 | H83 | 1.090912 |
| C71 | H85 | 1.085323 |
| C86 | C88 | 1.393380 |
| C86 | C87 | 1.389464 |
| C87 | H92 | 1.081749 |
| C87 | C89 | 1.389087 |
| C88 | H93 | 1.083910 |
| C88 | C90 | 1.383460 |
| C89 | H94 | 1.081558 |
| C89 | C91 | 1.383707 |
| C90 | C91 | 1.388341 |
| C90 | H95 | 1.082061 |
| C91 | H96 | 1.082147 |
| C97 | C99 | 1.388385 |
| C97 | C98 | 1.392562 |
| C98 | C100 | 1.384873 |
| C98 | H103 | 1.085188 |
| C99 | H104 | 1.081059 |
| C99 | C101 | 1.387892 |
| C100 | H105 | 1.082281 |
| C100 | C102 | 1.387752 |
| C101 | H106 | 1.082094 |
| C101 | C102 | 1.385326 |
| C102 | H107 | 1.082071 |
| H110 | C111 | 1.083374 |
| C111 | C116 | 1.413394 |
| C111 | C112 | 1.366593 |
| C112 | H121 | 1.081940 |
| C112 | C113 | 1.410049 |
| C113 | C114 | 1.366476 |
| C113 | H122 | 1.081979 |
| C114 | H123 | 1.083632 |
| C114 | C115 | 1.413866 |
| C115 | C120 | 1.409595 |
| C115 | C116 | 1.417286 |
| C116 | C117 | 1.411486 |
| C117 | H126 | 1.083478 |
| C117 | C118 | 1.366433 |
| C118 | C119 | 1.409836 |
| C118 | H125 | 1.080158 |
| C119 | C127 | 1.510647 |
| C119 | C120 | 1.369462 |
| C120 | H124 | 1.086047 |
| C127 | O132 | 1.371450 |
| C127 | H128 | 1.100349 |
| C127 | C129 | 1.557445 |
| C129 | H131 | 1.087108 |
| C129 | N134 | 1.473443 |
| C129 | H130 | 1.087349 |
| O132 | H133 | 1.003637 |
| N134 | O136 | 1.197206 |
| N134 | O135 | 1.221536 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -272.408885 | 272.092174 | -0.316712 |
| y | -2065.785945 | 2061.697800 | -4.088145 |
| z | -336.366964 | 337.840265 | 1.473301 |
| μ [Debye] | 11.0745 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23707.139978 | -24021.677513 | -314.537535 |
| yy | 33201.465930 | -33554.836494 | -353.370565 |
| zz | 15347.743677 | -15671.513909 | -323.770232 |
| xy | 6773.910360 | -6750.808022 | 23.102338 |
| xz | 11625.203514 | -11618.067637 | 7.135877 |
| yz | 337.314327 | -363.859115 | -26.544788 |
| 1/3 trace | -330.559444 |
| Anisotropy | 71.431834 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 302 |
| Occupied orbitals beta | 299 |
| Secondary orbitals alpha | 1042 |
| Secondary orbitals beta | 1045 |
| Number of basis functions | 1344 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -5360.425422268 | Eh |
| Empirical dispersive energy correction | 0.123282506 | |
| Zero point vibrational energy | 1.0927441462 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9693428998 | Eh |
| Thermal correction to Energy | 1.1709463867 | Eh |
| Thermal correction to Enthalpy | 1.1719557182 | Eh |
| Gibbs energy | -5359.4560793682 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.757 | (expected value: 3.750) |
IR spectrum
Selected frequency :
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