GENERAL INFO
| Title: | I_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488910 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C52H47CoF3N6O6S |
| 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 | 1.412015 |
| C1 | C2 | 1.361733 |
| C1 | H29 | 1.082220 |
| C2 | H30 | 1.082137 |
| C2 | C3 | 1.415143 |
| C3 | C11 | 1.379617 |
| C3 | C4 | 1.464680 |
| C4 | C10 | 1.368781 |
| C4 | N5 | 1.355394 |
| N5 | N8 | 1.297963 |
| N5 | C6 | 1.461746 |
| C6 | C7 | 1.514459 |
| C6 | H31 | 1.090441 |
| C6 | H32 | 1.086082 |
| C7 | H35 | 1.088513 |
| C7 | H34 | 1.088114 |
| C7 | H33 | 1.088746 |
| N8 | N9 | 1.295434 |
| N9 | C10 | 1.340735 |
| N9 | C47 | 1.467981 |
| C10 | H36 | 1.075659 |
| C11 | C23 | 1.428066 |
| C11 | C12 | 1.479609 |
| C12 | C13 | 1.399196 |
| C12 | C18 | 1.424967 |
| C13 | O14 | 1.295129 |
| C13 | C15 | 1.432624 |
| O14 | Co51 | 1.917872 |
| C15 | C16 | 1.357385 |
| C15 | H37 | 1.082101 |
| C16 | C17 | 1.414959 |
| C16 | H38 | 1.083792 |
| C17 | C18 | 1.419071 |
| C17 | C22 | 1.408329 |
| C18 | C19 | 1.418261 |
| C19 | H39 | 1.082416 |
| C19 | C20 | 1.370074 |
| C20 | C21 | 1.405062 |
| C20 | H40 | 1.082519 |
| C21 | C22 | 1.368942 |
| C21 | H41 | 1.081650 |
| C22 | H42 | 1.083917 |
| C23 | C24 | 1.418841 |
| C23 | C28 | 1.414809 |
| C24 | C25 | 1.412917 |
| C25 | C26 | 1.365828 |
| C25 | H43 | 1.083032 |
| C26 | H44 | 1.081970 |
| C26 | C27 | 1.407777 |
| C27 | H45 | 1.081688 |
| C27 | C28 | 1.366597 |
| C28 | H46 | 1.080759 |
| C47 | H108 | 1.089801 |
| C47 | H109 | 1.089463 |
| C47 | C48 | 1.494328 |
| C48 | C71 | 1.380694 |
| C48 | C49 | 1.414323 |
| C49 | O50 | 1.288876 |
| C49 | C64 | 1.423033 |
| O50 | Co51 | 1.946544 |
| Co51 | N52 | 2.004525 |
| Co51 | N62 | 2.056816 |
| N52 | C60 | 1.455137 |
| N52 | S53 | 1.583712 |
| S53 | C54 | 1.845638 |
| S53 | O58 | 1.453211 |
| S53 | O59 | 1.452662 |
| C54 | F57 | 1.325138 |
| C54 | F55 | 1.327957 |
| C54 | F56 | 1.331548 |
| C60 | H72 | 1.095464 |
| C60 | C61 | 1.550880 |
| C60 | C97 | 1.515054 |
| C61 | N62 | 1.449468 |
| C61 | H73 | 1.097839 |
| C61 | C86 | 1.515208 |
| N62 | C63 | 1.275004 |
| C63 | C64 | 1.443183 |
| C63 | H74 | 1.094137 |
| C64 | C65 | 1.397176 |
| C65 | H75 | 1.085670 |
| C65 | C66 | 1.383809 |
| C66 | C71 | 1.396684 |
| C66 | C67 | 1.524965 |
| C67 | C70 | 1.534342 |
| C67 | C68 | 1.528802 |
| C67 | C69 | 1.534216 |
| C68 | H76 | 1.091677 |
| C68 | H78 | 1.091600 |
| C68 | H77 | 1.090855 |
| C69 | H79 | 1.090711 |
| C69 | H81 | 1.090884 |
| C69 | H80 | 1.092005 |
| C70 | H82 | 1.090712 |
| C70 | H84 | 1.092043 |
| C70 | H83 | 1.090735 |
| C71 | H85 | 1.083362 |
| C86 | C87 | 1.389350 |
| C86 | C88 | 1.394360 |
| C87 | C89 | 1.389151 |
| C87 | H92 | 1.079898 |
| C88 | H93 | 1.084438 |
| C88 | C90 | 1.384136 |
| C89 | C91 | 1.384141 |
| C89 | H94 | 1.081701 |
| C90 | H95 | 1.082432 |
| C90 | C91 | 1.388341 |
| C91 | H96 | 1.081973 |
| C97 | C99 | 1.390988 |
| C97 | C98 | 1.391524 |
| C98 | H103 | 1.084454 |
| C98 | C100 | 1.385958 |
| C99 | H104 | 1.081569 |
| C99 | C101 | 1.387430 |
| C100 | C102 | 1.386995 |
| C100 | H105 | 1.082227 |
| C101 | H106 | 1.082248 |
| C101 | C102 | 1.386427 |
| C102 | H107 | 1.082146 |
| C110 | H111 | 1.086198 |
| C110 | N114 | 1.478201 |
| C110 | H113 | 1.087137 |
| C110 | H112 | 1.083947 |
| N114 | O116 | 1.202952 |
| N114 | O115 | 1.212840 |
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -84.855100 | 80.558734 | -4.296367 |
| y | -3.503630 | 3.202572 | -0.301058 |
| z | -4.268303 | 3.911070 | -0.357233 |
| μ [Debye] | 10.9846 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 15230.980085 | -15536.817293 | -305.837208 |
| yy | 22058.300467 | -22337.483662 | -279.183195 |
| zz | 9526.044243 | -9819.241874 | -293.197631 |
| xy | -596.386046 | 589.374106 | -7.011940 |
| xz | 605.376395 | -595.799159 | 9.577236 |
| yz | -1805.437979 | 1803.909166 | -1.528813 |
| 1/3 trace | -292.739345 |
| Anisotropy | 31.031982 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 261 |
| Occupied orbitals beta | 258 |
| Secondary orbitals alpha | 887 |
| Secondary orbitals beta | 890 |
| Number of basis functions | 1148 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbeh-3c | -4862.305063073 | Eh |
| Empirical dispersive energy correction | 0.104135678 | |
| Zero point vibrational energy | 0.9282040725999999 | Eh |
| Thermal correction to Gibbs Free Energy | 0.8205598235 | Eh |
| Thermal correction to Energy | 0.9955702828 | Eh |
| Thermal correction to Enthalpy | 0.9965796143 | Eh |
| Gibbs energy | -4861.4845032495 | Eh |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.757 | (expected value: 3.750) |
IR spectrum
Selected frequency :
Report data
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