GENERAL INFO
| Title: | TSIIi_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488921 |
| 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 | 1.411641 |
| C1 | C2 | 1.363858 |
| C1 | H29 | 1.082457 |
| C2 | H30 | 1.082140 |
| C2 | C3 | 1.411003 |
| C3 | C4 | 1.467272 |
| C3 | C11 | 1.380714 |
| C4 | N5 | 1.357093 |
| C4 | C10 | 1.367536 |
| N5 | N8 | 1.295966 |
| N5 | C6 | 1.461516 |
| C6 | H32 | 1.086429 |
| C6 | C7 | 1.513948 |
| C6 | H31 | 1.091006 |
| C7 | H34 | 1.088597 |
| C7 | H35 | 1.087784 |
| C7 | H33 | 1.087999 |
| N8 | N9 | 1.296692 |
| N9 | C10 | 1.340603 |
| N9 | C47 | 1.468149 |
| C10 | H36 | 1.073466 |
| C11 | C23 | 1.424483 |
| C11 | C12 | 1.479633 |
| C12 | C13 | 1.406206 |
| C12 | C18 | 1.420035 |
| C13 | O14 | 1.284763 |
| C13 | C15 | 1.435173 |
| O14 | Co51 | 2.005355 |
| C15 | H37 | 1.081161 |
| C15 | C16 | 1.357819 |
| C16 | H38 | 1.084262 |
| C16 | C17 | 1.416168 |
| C17 | C18 | 1.420919 |
| C17 | C22 | 1.408231 |
| C18 | C19 | 1.418776 |
| C19 | H39 | 1.083092 |
| C19 | C20 | 1.370148 |
| C20 | H40 | 1.082680 |
| C20 | C21 | 1.405524 |
| C21 | H41 | 1.081637 |
| C21 | C22 | 1.369423 |
| C22 | H42 | 1.084070 |
| C23 | C24 | 1.419806 |
| C23 | C28 | 1.415291 |
| C24 | C25 | 1.413969 |
| C25 | H43 | 1.083211 |
| C25 | C26 | 1.365461 |
| C26 | C27 | 1.408267 |
| C26 | H44 | 1.081808 |
| C27 | C28 | 1.366451 |
| C27 | H45 | 1.082421 |
| C28 | H46 | 1.081878 |
| C47 | H109 | 1.088821 |
| C47 | H108 | 1.089134 |
| C47 | C48 | 1.494247 |
| C48 | C71 | 1.376299 |
| C48 | C49 | 1.424647 |
| C49 | O50 | 1.279717 |
| C49 | C64 | 1.422693 |
| O50 | Co51 | 2.034680 |
| Co51 | N52 | 2.092082 |
| Co51 | N62 | 2.120541 |
| N52 | S53 | 1.577941 |
| N52 | C60 | 1.452850 |
| S53 | C54 | 1.845820 |
| S53 | O58 | 1.458876 |
| S53 | O59 | 1.454077 |
| C54 | F57 | 1.327901 |
| C54 | F56 | 1.328324 |
| C54 | F55 | 1.329263 |
| C60 | C97 | 1.515446 |
| C60 | H72 | 1.094294 |
| C60 | C61 | 1.554421 |
| C61 | C86 | 1.514874 |
| C61 | N62 | 1.443893 |
| C61 | H73 | 1.099371 |
| N62 | C63 | 1.275335 |
| C63 | H74 | 1.095082 |
| C63 | C64 | 1.441626 |
| C64 | C65 | 1.399875 |
| C65 | C66 | 1.379976 |
| C65 | H75 | 1.083997 |
| C66 | C71 | 1.400310 |
| C66 | C67 | 1.523088 |
| C67 | C69 | 1.528291 |
| C67 | C68 | 1.534698 |
| C67 | C70 | 1.534111 |
| C68 | H78 | 1.090905 |
| C68 | H76 | 1.092279 |
| C68 | H77 | 1.091009 |
| C69 | H79 | 1.091504 |
| C69 | H81 | 1.091543 |
| C69 | H80 | 1.091040 |
| C70 | H83 | 1.090875 |
| C70 | H82 | 1.090762 |
| C70 | H84 | 1.092218 |
| C71 | H85 | 1.085691 |
| C86 | C87 | 1.390941 |
| C86 | C88 | 1.392536 |
| C87 | H92 | 1.080039 |
| C87 | C89 | 1.387049 |
| C88 | H93 | 1.082228 |
| C88 | C90 | 1.386059 |
| C89 | C91 | 1.385745 |
| C89 | H94 | 1.081933 |
| C90 | C91 | 1.387663 |
| C90 | H95 | 1.082535 |
| C91 | H96 | 1.082208 |
| C97 | C99 | 1.389126 |
| C97 | C98 | 1.392198 |
| C98 | C100 | 1.385607 |
| C98 | H103 | 1.085029 |
| C99 | H104 | 1.080687 |
| C99 | C101 | 1.387702 |
| C100 | H105 | 1.082343 |
| C100 | C102 | 1.387807 |
| C101 | H106 | 1.082251 |
| C101 | C102 | 1.385790 |
| C102 | H107 | 1.082260 |
| H110 | C111 | 1.082923 |
| C111 | C116 | 1.411257 |
| C111 | C112 | 1.368091 |
| C112 | H121 | 1.081926 |
| C112 | C113 | 1.408743 |
| C113 | H122 | 1.081751 |
| C113 | C114 | 1.366618 |
| C114 | H123 | 1.083346 |
| C114 | C115 | 1.412748 |
| C115 | C120 | 1.408901 |
| C115 | C116 | 1.418460 |
| C116 | C117 | 1.417731 |
| C117 | H126 | 1.083011 |
| C117 | C118 | 1.362246 |
| C118 | C119 | 1.416776 |
| C118 | H125 | 1.082847 |
| C119 | C127 | 1.461871 |
| C119 | C120 | 1.370877 |
| C120 | H124 | 1.084139 |
| C127 | O128 | 1.211477 |
| C127 | H129 | 1.100966 |
| C130 | H132 | 1.086571 |
| C130 | N134 | 1.477892 |
| C130 | H131 | 1.086993 |
| C130 | H133 | 1.083198 |
| N134 | O135 | 1.204271 |
| N134 | O136 | 1.209602 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.251787 | -11.501952 | -2.250165 |
| y | -94.192230 | 90.587825 | -3.604405 |
| z | -35.179524 | 34.405287 | -0.774237 |
| μ [Debye] | 10.9780 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 27450.422264 | -27765.337810 | -314.915546 |
| yy | 23339.196716 | -23679.955494 | -340.758778 |
| zz | 8668.737206 | -9018.321055 | -349.583849 |
| xy | -2517.703340 | 2495.279028 | -22.424312 |
| xz | 501.956615 | -504.141389 | -2.184774 |
| yz | -585.286077 | 564.426957 | -20.859119 |
| 1/3 trace | -335.086058 |
| Anisotropy | 61.660363 |
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 | -5360.435551385 | Eh |
| Empirical dispersive energy correction | 0.115627679 | |
| Zero point vibrational energy | 1.0896971078 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9781526496 | Eh |
| Thermal correction to Energy | 1.1605064714 | Eh |
| Thermal correction to Enthalpy | 1.1614586709 | Eh |
| Gibbs energy | -5359.4573987354 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.755 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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