GENERAL INFO
| Title: | TSIIIbi_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488923 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C63H55CoF3N6O7S |
| Calculation type: | Single point TS |
| 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 | 1.411758 |
| C1 | H29 | 1.082696 |
| C1 | C2 | 1.362305 |
| C2 | C3 | 1.409751 |
| C2 | H30 | 1.082104 |
| C3 | C11 | 1.379048 |
| C3 | C4 | 1.468715 |
| C4 | C10 | 1.369401 |
| C4 | N5 | 1.356041 |
| N5 | C6 | 1.457791 |
| N5 | N8 | 1.296592 |
| C6 | C7 | 1.516640 |
| C6 | H32 | 1.087617 |
| C6 | H31 | 1.086772 |
| C7 | H33 | 1.089238 |
| C7 | H35 | 1.088927 |
| C7 | H34 | 1.089467 |
| N8 | N9 | 1.294680 |
| N9 | C47 | 1.470446 |
| N9 | C10 | 1.345210 |
| C10 | H36 | 1.079295 |
| C11 | C23 | 1.421895 |
| C11 | C12 | 1.485020 |
| C12 | C13 | 1.382462 |
| C12 | C18 | 1.425719 |
| C13 | O14 | 1.328862 |
| C13 | C15 | 1.417969 |
| O14 | H132 | 0.979083 |
| C15 | H37 | 1.082114 |
| C15 | C16 | 1.357652 |
| C16 | H38 | 1.083238 |
| C16 | C17 | 1.415351 |
| C17 | C22 | 1.409597 |
| C17 | C18 | 1.418071 |
| C18 | C19 | 1.415993 |
| C19 | H39 | 1.082955 |
| C19 | C20 | 1.369965 |
| C20 | C21 | 1.405315 |
| C20 | H40 | 1.082327 |
| C21 | C22 | 1.368209 |
| C21 | H41 | 1.081549 |
| C22 | H42 | 1.083539 |
| C23 | C24 | 1.418617 |
| C23 | C28 | 1.413854 |
| C24 | C25 | 1.412669 |
| C25 | H43 | 1.082999 |
| C25 | C26 | 1.365874 |
| C26 | H44 | 1.081854 |
| C26 | C27 | 1.408353 |
| C27 | C28 | 1.366773 |
| C27 | H45 | 1.081681 |
| C28 | H46 | 1.081716 |
| C47 | H109 | 1.088360 |
| C47 | C48 | 1.495412 |
| C47 | H108 | 1.088138 |
| C48 | C71 | 1.378361 |
| C48 | C49 | 1.422099 |
| C49 | O50 | 1.281076 |
| C49 | C64 | 1.421102 |
| O50 | Co51 | 1.988105 |
| Co51 | N52 | 2.045467 |
| Co51 | N62 | 2.133882 |
| Co51 | O128 | 1.973950 |
| N52 | S53 | 1.576511 |
| N52 | C60 | 1.450831 |
| S53 | C54 | 1.844480 |
| S53 | O58 | 1.456213 |
| S53 | O59 | 1.455459 |
| C54 | F56 | 1.327702 |
| C54 | F55 | 1.328279 |
| C54 | F57 | 1.329985 |
| C60 | C97 | 1.515735 |
| C60 | C61 | 1.554478 |
| C60 | H72 | 1.093867 |
| C61 | H73 | 1.099951 |
| C61 | N62 | 1.445705 |
| C61 | C86 | 1.515791 |
| N62 | C63 | 1.271629 |
| C63 | C64 | 1.445176 |
| C63 | H74 | 1.095413 |
| C64 | C65 | 1.398465 |
| C65 | H75 | 1.084032 |
| C65 | C66 | 1.382419 |
| C66 | C67 | 1.523474 |
| C66 | C71 | 1.398256 |
| C67 | C68 | 1.534347 |
| C67 | C70 | 1.528438 |
| C67 | C69 | 1.534481 |
| C68 | H76 | 1.090698 |
| C68 | H78 | 1.092294 |
| C68 | H77 | 1.091052 |
| C69 | H81 | 1.090755 |
| C69 | H79 | 1.090991 |
| C69 | H80 | 1.092179 |
| C70 | H84 | 1.091028 |
| C70 | H82 | 1.091803 |
| C70 | H83 | 1.091253 |
| C71 | H85 | 1.085930 |
| C86 | C87 | 1.388311 |
| C86 | C88 | 1.393066 |
| C87 | H92 | 1.081076 |
| C87 | C89 | 1.388599 |
| C88 | H93 | 1.082754 |
| C88 | C90 | 1.383728 |
| C89 | H94 | 1.081584 |
| C89 | C91 | 1.383274 |
| C90 | C91 | 1.387730 |
| C90 | H95 | 1.082524 |
| C91 | H96 | 1.081972 |
| C97 | C99 | 1.389495 |
| C97 | C98 | 1.391903 |
| C98 | C100 | 1.385666 |
| C98 | H103 | 1.084843 |
| C99 | C101 | 1.387440 |
| C99 | H104 | 1.080726 |
| C100 | C102 | 1.387373 |
| C100 | H105 | 1.082384 |
| C101 | H106 | 1.082316 |
| C101 | C102 | 1.386173 |
| C102 | H107 | 1.082178 |
| H110 | C111 | 1.083337 |
| C111 | C112 | 1.367664 |
| C111 | C116 | 1.412038 |
| C112 | H121 | 1.082077 |
| C112 | C113 | 1.408786 |
| C113 | H122 | 1.081938 |
| C113 | C114 | 1.367238 |
| C114 | H123 | 1.083485 |
| C114 | C115 | 1.412770 |
| C115 | C116 | 1.417853 |
| C115 | C120 | 1.411727 |
| C116 | C117 | 1.414844 |
| C117 | H126 | 1.083357 |
| C117 | C118 | 1.362370 |
| C118 | C119 | 1.412392 |
| C118 | H125 | 1.078906 |
| C119 | C127 | 1.488043 |
| C119 | C120 | 1.368902 |
| C120 | H124 | 1.085458 |
| C127 | O128 | 1.256684 |
| C127 | H129 | 1.104121 |
| C130 | H131 | 1.079707 |
| C130 | H133 | 1.080438 |
| C130 | N134 | 1.352861 |
| N134 | O135 | 1.245717 |
| N134 | O136 | 1.253080 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.045234 | -3.268264 | -0.223030 |
| y | 132.366979 | -138.951250 | -6.584271 |
| z | -76.031776 | 75.537726 | -0.494050 |
| μ [Debye] | 16.7922 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23864.975307 | -24187.706177 | -322.730869 |
| yy | 33255.061395 | -33589.026125 | -333.964731 |
| zz | 8488.968904 | -8834.987110 | -346.018206 |
| xy | -1088.132505 | 1078.311057 | -9.821449 |
| xz | -2716.610618 | 2709.914254 | -6.696365 |
| yz | 1499.407519 | -1525.443017 | -26.035498 |
| 1/3 trace | -334.237935 |
| Anisotropy | 53.519537 |
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 | -5360.404516451 | Eh |
| Empirical dispersive energy correction | 0.126812728 | |
| Zero point vibrational energy | 1.0896971078 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9761720746 | Eh |
| Thermal correction to Energy | 1.1599694309 | Eh |
| Thermal correction to Enthalpy | 1.1609216304 | Eh |
| Gibbs energy | -5359.4283443764 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.757 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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