GENERAL INFO
| Title: | IIIs_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488914 |
| 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 | C24 | 1.410747 |
| C1 | H29 | 1.082579 |
| C1 | C2 | 1.364254 |
| C2 | C3 | 1.410711 |
| C2 | H30 | 1.082318 |
| C3 | C4 | 1.468647 |
| C3 | C11 | 1.381825 |
| C4 | N5 | 1.357553 |
| C4 | C10 | 1.369659 |
| N5 | N8 | 1.295830 |
| N5 | C6 | 1.459988 |
| C6 | H32 | 1.088846 |
| C6 | H31 | 1.086234 |
| C6 | C7 | 1.516002 |
| C7 | H33 | 1.088189 |
| C7 | H35 | 1.088753 |
| C7 | H34 | 1.089368 |
| N8 | N9 | 1.294440 |
| N9 | C10 | 1.348377 |
| N9 | C47 | 1.474464 |
| C10 | H36 | 1.081136 |
| C11 | C23 | 1.419908 |
| C11 | C12 | 1.484426 |
| C12 | C13 | 1.384923 |
| C12 | C18 | 1.424011 |
| C13 | O14 | 1.331669 |
| C13 | C15 | 1.417067 |
| O14 | H133 | 0.990900 |
| C15 | C16 | 1.359815 |
| C15 | H37 | 1.082626 |
| C16 | C17 | 1.414803 |
| C16 | H38 | 1.083239 |
| C17 | C22 | 1.410975 |
| C17 | C18 | 1.418382 |
| C18 | C19 | 1.416024 |
| C19 | H39 | 1.082537 |
| C19 | C20 | 1.368818 |
| C20 | C21 | 1.406504 |
| C20 | H40 | 1.082296 |
| C21 | H41 | 1.081657 |
| C21 | C22 | 1.367663 |
| C22 | H42 | 1.083518 |
| C23 | C28 | 1.413387 |
| C23 | C24 | 1.418370 |
| C24 | C25 | 1.412815 |
| C25 | H43 | 1.082868 |
| C25 | C26 | 1.365679 |
| C26 | C27 | 1.409002 |
| C26 | H44 | 1.081940 |
| C27 | C28 | 1.366076 |
| C27 | H45 | 1.081610 |
| C28 | H46 | 1.081808 |
| C47 | H108 | 1.088670 |
| C47 | C48 | 1.494797 |
| C47 | H109 | 1.087970 |
| C48 | C71 | 1.374820 |
| C48 | C49 | 1.423097 |
| C49 | O50 | 1.273757 |
| C49 | C64 | 1.419937 |
| O50 | Co51 | 2.005608 |
| Co51 | N62 | 2.090832 |
| Co51 | N52 | 2.040402 |
| Co51 | O135 | 2.100721 |
| Co51 | O136 | 2.081349 |
| N52 | S53 | 1.583277 |
| N52 | C60 | 1.450445 |
| S53 | O59 | 1.451234 |
| S53 | O58 | 1.453683 |
| S53 | C54 | 1.856166 |
| C54 | F55 | 1.328844 |
| C54 | F56 | 1.329593 |
| C54 | F57 | 1.330666 |
| C60 | H72 | 1.094849 |
| C60 | C61 | 1.549221 |
| C60 | C97 | 1.520720 |
| C61 | N62 | 1.447492 |
| C61 | H73 | 1.097234 |
| C61 | C86 | 1.515987 |
| N62 | C63 | 1.277872 |
| C63 | C64 | 1.436459 |
| C63 | H74 | 1.094990 |
| C64 | C65 | 1.402671 |
| C65 | H75 | 1.083883 |
| C65 | C66 | 1.379671 |
| C66 | C71 | 1.403651 |
| C66 | C67 | 1.523671 |
| C67 | C68 | 1.534299 |
| C67 | C70 | 1.534195 |
| C67 | C69 | 1.528460 |
| C68 | H77 | 1.091467 |
| C68 | H78 | 1.092125 |
| C68 | H76 | 1.091039 |
| C69 | H79 | 1.090916 |
| C69 | H80 | 1.091436 |
| C69 | H81 | 1.091299 |
| C70 | H82 | 1.090623 |
| C70 | H84 | 1.091967 |
| C70 | H83 | 1.090747 |
| C71 | H85 | 1.085768 |
| C86 | C87 | 1.389416 |
| C86 | C88 | 1.392061 |
| C87 | H92 | 1.081190 |
| C87 | C89 | 1.388331 |
| C88 | C90 | 1.383975 |
| C88 | H93 | 1.084503 |
| C89 | C91 | 1.384550 |
| C89 | H94 | 1.081900 |
| C90 | H95 | 1.082112 |
| C90 | C91 | 1.387481 |
| C91 | H96 | 1.082115 |
| C97 | C98 | 1.394212 |
| C97 | C99 | 1.388707 |
| C98 | C100 | 1.384299 |
| C98 | H103 | 1.084859 |
| C99 | C101 | 1.389156 |
| C99 | H104 | 1.081157 |
| C100 | H105 | 1.082414 |
| C100 | C102 | 1.388122 |
| C101 | C102 | 1.384138 |
| C101 | H106 | 1.082110 |
| C102 | H107 | 1.082159 |
| H110 | C111 | 1.083179 |
| C111 | C112 | 1.369126 |
| C111 | C116 | 1.410014 |
| C112 | C113 | 1.408292 |
| C112 | H121 | 1.082216 |
| C113 | C114 | 1.367252 |
| C113 | H122 | 1.081581 |
| C114 | C115 | 1.412772 |
| C114 | H123 | 1.083049 |
| C115 | C120 | 1.408694 |
| C115 | C116 | 1.418230 |
| C116 | C117 | 1.419588 |
| C117 | H126 | 1.083434 |
| C117 | C118 | 1.361606 |
| C118 | C119 | 1.416395 |
| C118 | H125 | 1.081923 |
| C119 | C120 | 1.373942 |
| C119 | C127 | 1.454939 |
| C120 | H124 | 1.084099 |
| C127 | H128 | 1.096320 |
| C127 | O132 | 1.221204 |
| C129 | N134 | 1.291230 |
| C129 | H130 | 1.075690 |
| C129 | H131 | 1.074948 |
| N134 | O135 | 1.296142 |
| N134 | O136 | 1.274296 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -339.627914 | 339.906043 | 0.278129 |
| y | -2264.057391 | 2257.758667 | -6.298724 |
| z | -320.894995 | 322.515372 | 1.620377 |
| μ [Debye] | 16.5461 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 20088.895351 | -20406.900468 | -318.005117 |
| yy | 38687.154385 | -38992.063368 | -304.908983 |
| zz | 13340.828631 | -13674.513719 | -333.685089 |
| xy | 761.705533 | -739.905331 | 21.800201 |
| xz | 8756.981403 | -8750.305681 | 6.675722 |
| yz | -1591.213711 | 1578.851011 | -12.362700 |
| 1/3 trace | -318.866396 |
| Anisotropy | 51.387435 |
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 | -5360.420049090 | Eh |
| Empirical dispersive energy correction | 0.127732506 | |
| Zero point vibrational energy | 1.0896971078 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9642581545 | Eh |
| Thermal correction to Energy | 1.1691486341 | Eh |
| Thermal correction to Enthalpy | 1.1701579655 | Eh |
| Gibbs energy | -5359.4557909355 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.756 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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