GENERAL INFO
| Title: | TSIIIs_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488924 |
| 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 | C2 | 1.363743 |
| C1 | H29 | 1.083042 |
| C1 | C24 | 1.412631 |
| C2 | H30 | 1.082397 |
| C2 | C3 | 1.412465 |
| C3 | C4 | 1.467538 |
| C3 | C11 | 1.379514 |
| C4 | N5 | 1.355661 |
| C4 | C10 | 1.370256 |
| N5 | C6 | 1.460433 |
| N5 | N8 | 1.295548 |
| C6 | C7 | 1.515655 |
| C6 | H32 | 1.089183 |
| C6 | H31 | 1.086837 |
| C7 | H33 | 1.088276 |
| C7 | H35 | 1.088696 |
| C7 | H34 | 1.089408 |
| N8 | N9 | 1.295700 |
| N9 | C10 | 1.345228 |
| N9 | C47 | 1.470520 |
| C10 | H36 | 1.079360 |
| C11 | C12 | 1.485368 |
| C11 | C23 | 1.421232 |
| C12 | C18 | 1.427653 |
| C12 | C13 | 1.386718 |
| C13 | C15 | 1.420340 |
| C13 | O14 | 1.323773 |
| O14 | H133 | 1.027670 |
| C15 | H37 | 1.081289 |
| C15 | C16 | 1.357533 |
| C16 | H38 | 1.083559 |
| C16 | C17 | 1.414602 |
| C17 | C22 | 1.410044 |
| C17 | C18 | 1.418836 |
| C18 | C19 | 1.416658 |
| C19 | H39 | 1.082002 |
| C19 | C20 | 1.369601 |
| C20 | C21 | 1.405606 |
| C20 | H40 | 1.082347 |
| C21 | C22 | 1.367965 |
| C21 | H41 | 1.081666 |
| C22 | H42 | 1.083642 |
| C23 | C24 | 1.418237 |
| C23 | C28 | 1.413042 |
| C24 | C25 | 1.412882 |
| C25 | H43 | 1.082708 |
| C25 | C26 | 1.364593 |
| C26 | H44 | 1.081585 |
| C26 | C27 | 1.409050 |
| C27 | C28 | 1.365536 |
| C27 | H45 | 1.081773 |
| C28 | H46 | 1.081628 |
| C47 | H109 | 1.088251 |
| C47 | C48 | 1.495938 |
| C47 | H108 | 1.087683 |
| C48 | C49 | 1.420850 |
| C48 | C71 | 1.375998 |
| C49 | C64 | 1.422607 |
| C49 | O50 | 1.285204 |
| O50 | Co51 | 1.932622 |
| Co51 | N52 | 1.978914 |
| Co51 | N62 | 2.052083 |
| Co51 | O135 | 1.976480 |
| N52 | C60 | 1.445305 |
| N52 | S53 | 1.583699 |
| S53 | O58 | 1.453351 |
| S53 | C54 | 1.848264 |
| S53 | O59 | 1.449303 |
| C54 | F56 | 1.328165 |
| C54 | F57 | 1.333536 |
| C54 | F55 | 1.324885 |
| C60 | H72 | 1.094374 |
| C60 | C61 | 1.565646 |
| C60 | C97 | 1.515767 |
| C61 | N62 | 1.444170 |
| C61 | H73 | 1.098260 |
| C61 | C86 | 1.513439 |
| N62 | C63 | 1.274960 |
| C63 | C64 | 1.442669 |
| C63 | H74 | 1.094201 |
| C64 | C65 | 1.402448 |
| C65 | H75 | 1.083722 |
| C65 | C66 | 1.379119 |
| C66 | C71 | 1.399950 |
| C66 | C67 | 1.523077 |
| C67 | C69 | 1.528212 |
| C67 | C68 | 1.534500 |
| C67 | C70 | 1.534162 |
| C68 | H78 | 1.092060 |
| C68 | H76 | 1.090835 |
| C68 | H77 | 1.091080 |
| C69 | H81 | 1.091333 |
| C69 | H79 | 1.090900 |
| C69 | H80 | 1.091761 |
| C70 | H82 | 1.090675 |
| C70 | H84 | 1.092119 |
| C70 | H83 | 1.091025 |
| C71 | H85 | 1.085452 |
| C86 | C88 | 1.393119 |
| C86 | C87 | 1.389431 |
| C87 | H92 | 1.081047 |
| C87 | C89 | 1.388077 |
| C88 | H93 | 1.083539 |
| C88 | C90 | 1.383858 |
| C89 | H94 | 1.082014 |
| C89 | C91 | 1.383829 |
| C90 | C91 | 1.388289 |
| C90 | H95 | 1.082080 |
| C91 | H96 | 1.082199 |
| C97 | C99 | 1.388343 |
| C97 | C98 | 1.392482 |
| C98 | C100 | 1.385085 |
| C98 | H103 | 1.085189 |
| C99 | H104 | 1.081236 |
| C99 | C101 | 1.387818 |
| C100 | H105 | 1.082355 |
| C100 | C102 | 1.387828 |
| C101 | H106 | 1.082170 |
| C101 | C102 | 1.385430 |
| C102 | H107 | 1.082161 |
| H110 | C111 | 1.083369 |
| C111 | C116 | 1.412334 |
| C111 | C112 | 1.367261 |
| C112 | H121 | 1.081931 |
| C112 | C113 | 1.409603 |
| C113 | H122 | 1.081940 |
| C113 | C114 | 1.366644 |
| C114 | H123 | 1.083608 |
| C114 | C115 | 1.413997 |
| C115 | C116 | 1.418505 |
| C115 | C120 | 1.408696 |
| C116 | C117 | 1.413807 |
| C117 | H126 | 1.083392 |
| C117 | C118 | 1.364315 |
| C118 | H125 | 1.081211 |
| C118 | C119 | 1.411280 |
| C119 | C127 | 1.486564 |
| C119 | C120 | 1.369899 |
| C120 | H124 | 1.085682 |
| C127 | H128 | 1.102688 |
| C127 | O132 | 1.250415 |
| C129 | H131 | 1.079122 |
| C129 | N134 | 1.351912 |
| C129 | H130 | 1.078673 |
| N134 | O136 | 1.228250 |
| N134 | O135 | 1.263625 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -271.902088 | 271.808427 | -0.093662 |
| y | -2067.651349 | 2061.129930 | -6.521419 |
| z | -332.340490 | 333.460304 | 1.119814 |
| μ [Debye] | 16.8201 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23094.672638 | -23408.663313 | -313.990675 |
| yy | 34994.254733 | -35327.364774 | -333.110041 |
| zz | 15027.110118 | -15349.166590 | -322.056472 |
| xy | 6686.131661 | -6662.274446 | 23.857215 |
| xz | 11352.102599 | -11342.940984 | 9.161616 |
| yz | 286.030904 | -310.024344 | -23.993440 |
| 1/3 trace | -323.052396 |
| Anisotropy | 62.950421 |
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 | -5360.401087183 | Eh |
| Empirical dispersive energy correction | 0.118995444 | |
| Zero point vibrational energy | 1.0889353482 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9647609158 | Eh |
| Thermal correction to Energy | 1.1670918832 | Eh |
| Thermal correction to Enthalpy | 1.1681012146 | Eh |
| Gibbs energy | -5359.4363262672 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.756 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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