GENERAL INFO
| Title: | TSIVs_S_isomer_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488927 |
| 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 | 1.411371 |
| C1 | C2 | 1.362268 |
| C1 | H29 | 1.082831 |
| C2 | H30 | 1.081946 |
| C2 | C3 | 1.408749 |
| C3 | C4 | 1.467516 |
| C3 | C11 | 1.376855 |
| C4 | N5 | 1.355031 |
| C4 | C10 | 1.372162 |
| N5 | C6 | 1.459921 |
| N5 | N8 | 1.296325 |
| C6 | H32 | 1.089062 |
| C6 | C7 | 1.515707 |
| C6 | H31 | 1.086691 |
| C7 | H35 | 1.088694 |
| C7 | H34 | 1.089431 |
| C7 | H33 | 1.088314 |
| N8 | N9 | 1.294619 |
| N9 | C10 | 1.344939 |
| N9 | C47 | 1.470167 |
| C10 | H36 | 1.078120 |
| C11 | C12 | 1.484834 |
| C11 | C23 | 1.420503 |
| C12 | C13 | 1.385921 |
| C12 | C18 | 1.426936 |
| C13 | C15 | 1.422126 |
| C13 | O14 | 1.322527 |
| O14 | H133 | 1.007287 |
| C15 | C16 | 1.356625 |
| C15 | H37 | 1.081294 |
| C16 | H38 | 1.083565 |
| C16 | C17 | 1.415130 |
| C17 | C18 | 1.417956 |
| C17 | C22 | 1.409376 |
| C18 | C19 | 1.416148 |
| C19 | H39 | 1.082545 |
| C19 | C20 | 1.369882 |
| C20 | C21 | 1.405367 |
| C20 | H40 | 1.082439 |
| C21 | H41 | 1.081645 |
| C21 | C22 | 1.368616 |
| C22 | H42 | 1.083733 |
| C23 | C24 | 1.418814 |
| C23 | C28 | 1.414219 |
| C24 | C25 | 1.413121 |
| C25 | C26 | 1.366235 |
| C25 | H43 | 1.083255 |
| C26 | C27 | 1.409065 |
| C26 | H44 | 1.082077 |
| C27 | H45 | 1.081847 |
| C27 | C28 | 1.366719 |
| C28 | H46 | 1.081976 |
| C47 | H109 | 1.088384 |
| C47 | C48 | 1.496259 |
| C47 | H108 | 1.087657 |
| C48 | C49 | 1.421812 |
| C48 | C71 | 1.376218 |
| C49 | O50 | 1.284013 |
| C49 | C64 | 1.422937 |
| O50 | Co51 | 1.942453 |
| Co51 | N62 | 2.052196 |
| Co51 | N52 | 1.991450 |
| Co51 | O135 | 1.999653 |
| N52 | C60 | 1.447868 |
| N52 | S53 | 1.586981 |
| S53 | O58 | 1.450299 |
| S53 | C54 | 1.848642 |
| S53 | O59 | 1.450158 |
| C54 | F55 | 1.326467 |
| C54 | F56 | 1.328333 |
| C54 | F57 | 1.333324 |
| C60 | H72 | 1.094221 |
| C60 | C61 | 1.562192 |
| C60 | C97 | 1.516634 |
| C61 | N62 | 1.443752 |
| C61 | C86 | 1.512516 |
| C61 | H73 | 1.098378 |
| N62 | C63 | 1.275916 |
| C63 | C64 | 1.440452 |
| C63 | H74 | 1.094267 |
| C64 | C65 | 1.402180 |
| C65 | H75 | 1.083753 |
| C65 | C66 | 1.378536 |
| C66 | C71 | 1.399726 |
| C66 | C67 | 1.522796 |
| C67 | C68 | 1.534812 |
| C67 | C70 | 1.533959 |
| C67 | C69 | 1.528166 |
| C68 | H78 | 1.092117 |
| C68 | H76 | 1.090896 |
| C68 | H77 | 1.091175 |
| C69 | H81 | 1.091349 |
| C69 | H79 | 1.090917 |
| C69 | H80 | 1.091835 |
| C70 | H82 | 1.090701 |
| C70 | H84 | 1.092113 |
| C70 | H83 | 1.090994 |
| C71 | H85 | 1.085587 |
| C86 | C88 | 1.392774 |
| C86 | C87 | 1.389787 |
| C87 | H92 | 1.081842 |
| C87 | C89 | 1.388190 |
| C88 | H93 | 1.083217 |
| C88 | C90 | 1.383785 |
| C89 | H94 | 1.082099 |
| C89 | C91 | 1.384124 |
| C90 | C91 | 1.387617 |
| C90 | H95 | 1.082014 |
| C91 | H96 | 1.082147 |
| C97 | C99 | 1.388193 |
| C97 | C98 | 1.392519 |
| C98 | C100 | 1.384993 |
| C98 | H103 | 1.085243 |
| C99 | H104 | 1.081336 |
| C99 | C101 | 1.387978 |
| C100 | H105 | 1.082355 |
| C100 | C102 | 1.387809 |
| C101 | H106 | 1.082203 |
| C101 | C102 | 1.385432 |
| C102 | H107 | 1.082121 |
| H110 | C111 | 1.083389 |
| C111 | C116 | 1.411284 |
| C111 | C112 | 1.368323 |
| C112 | H121 | 1.081925 |
| C112 | C113 | 1.408022 |
| C113 | H122 | 1.081952 |
| C113 | C114 | 1.367949 |
| C114 | H123 | 1.083478 |
| C114 | C115 | 1.412348 |
| C115 | C116 | 1.417385 |
| C115 | C120 | 1.413602 |
| C116 | C117 | 1.417494 |
| C117 | H126 | 1.083616 |
| C117 | C118 | 1.362102 |
| C118 | H125 | 1.082595 |
| C118 | C119 | 1.414862 |
| C119 | C127 | 1.486296 |
| C119 | C120 | 1.366271 |
| C120 | H124 | 1.084950 |
| C127 | H128 | 1.100508 |
| C127 | O132 | 1.253483 |
| C129 | H130 | 1.079458 |
| C129 | H131 | 1.079148 |
| C129 | N134 | 1.354822 |
| N134 | O136 | 1.220781 |
| N134 | O135 | 1.266675 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -389.052417 | 388.842963 | -0.209454 |
| y | -2145.885728 | 2139.370658 | -6.515070 |
| z | 52.675477 | -51.436819 | 1.238657 |
| μ [Debye] | 16.8647 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 26886.210946 | -27199.768966 | -313.558019 |
| yy | 36257.510984 | -36594.063279 | -336.552295 |
| zz | 10970.554925 | -11290.897759 | -320.342834 |
| xy | 7941.810122 | -7919.763948 | 22.046175 |
| xz | 6686.986394 | -6682.402215 | 4.584179 |
| yz | -2931.349717 | 2906.568586 | -24.781131 |
| 1/3 trace | -323.484383 |
| Anisotropy | 61.499735 |
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 | -5360.399190888 | Eh |
| Empirical dispersive energy correction | 0.120032762 | |
| Zero point vibrational energy | 1.089316228 | Eh |
| Thermal correction to Gibbs Free Energy | 0.9639344066 | Eh |
| Thermal correction to Energy | 1.1677012908 | Eh |
| Thermal correction to Enthalpy | 1.1687106223 | Eh |
| Gibbs energy | -5359.4352564814 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.756 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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