GENERAL INFO
| Title: | TSIIi_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488901 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C63H55CoF3N6O7S |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, 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 | 1.411640 |
| C1 | C2 | 1.363857 |
| 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 | 1.295965 |
| N5 | C6 | 1.461516 |
| C6 | H32 | 1.086429 |
| C6 | C7 | 1.513948 |
| C6 | H31 | 1.091005 |
| C7 | H34 | 1.088596 |
| C7 | H35 | 1.087785 |
| C7 | H33 | 1.087999 |
| N8 | N9 | 1.296691 |
| N9 | C10 | 1.340604 |
| N9 | C47 | 1.468149 |
| C10 | H36 | 1.073467 |
| C11 | C23 | 1.424483 |
| C11 | C12 | 1.479634 |
| C12 | C13 | 1.406206 |
| C12 | C18 | 1.420035 |
| C13 | O14 | 1.284764 |
| C13 | C15 | 1.435173 |
| O14 | Co51 | 2.005354 |
| C15 | H37 | 1.081161 |
| C15 | C16 | 1.357819 |
| C16 | H38 | 1.084262 |
| C16 | C17 | 1.416168 |
| C17 | C18 | 1.420920 |
| C17 | C22 | 1.408231 |
| C18 | C19 | 1.418776 |
| C19 | H39 | 1.083093 |
| C19 | C20 | 1.370147 |
| C20 | H40 | 1.082679 |
| C20 | C21 | 1.405524 |
| C21 | H41 | 1.081637 |
| C21 | C22 | 1.369422 |
| C22 | H42 | 1.084070 |
| C23 | C24 | 1.419805 |
| C23 | C28 | 1.415291 |
| C24 | C25 | 1.413970 |
| 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 | 1.081879 |
| C47 | H109 | 1.088822 |
| C47 | H108 | 1.089134 |
| C47 | C48 | 1.494247 |
| C48 | C71 | 1.376299 |
| C48 | C49 | 1.424647 |
| C49 | O50 | 1.279716 |
| C49 | C64 | 1.422694 |
| O50 | Co51 | 2.034680 |
| Co51 | N52 | 2.092082 |
| Co51 | N62 | 2.120540 |
| N52 | S53 | 1.577941 |
| N52 | C60 | 1.452850 |
| S53 | C54 | 1.845820 |
| S53 | O58 | 1.458877 |
| S53 | O59 | 1.454077 |
| C54 | F57 | 1.327900 |
| C54 | F56 | 1.328324 |
| C54 | F55 | 1.329263 |
| C60 | C97 | 1.515446 |
| C60 | H72 | 1.094295 |
| C60 | C61 | 1.554421 |
| C61 | C86 | 1.514874 |
| C61 | N62 | 1.443893 |
| C61 | H73 | 1.099371 |
| N62 | C63 | 1.275336 |
| C63 | H74 | 1.095082 |
| C63 | C64 | 1.441626 |
| C64 | C65 | 1.399875 |
| C65 | C66 | 1.379975 |
| C65 | H75 | 1.083997 |
| C66 | C71 | 1.400310 |
| C66 | C67 | 1.523089 |
| C67 | C69 | 1.528291 |
| C67 | C68 | 1.534698 |
| C67 | C70 | 1.534112 |
| C68 | H78 | 1.090904 |
| C68 | H76 | 1.092279 |
| C68 | H77 | 1.091010 |
| C69 | H79 | 1.091504 |
| C69 | H81 | 1.091543 |
| C69 | H80 | 1.091040 |
| C70 | H83 | 1.090875 |
| C70 | H82 | 1.090762 |
| C70 | H84 | 1.092217 |
| C71 | H85 | 1.085691 |
| C86 | C87 | 1.390940 |
| C86 | C88 | 1.392535 |
| C87 | H92 | 1.080039 |
| C87 | C89 | 1.387050 |
| C88 | H93 | 1.082227 |
| 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 | 1.082252 |
| C101 | C102 | 1.385790 |
| C102 | H107 | 1.082260 |
| H110 | C111 | 1.082924 |
| C111 | C116 | 1.411257 |
| C111 | C112 | 1.368090 |
| C112 | H121 | 1.081927 |
| C112 | C113 | 1.408744 |
| C113 | H122 | 1.081752 |
| C113 | C114 | 1.366618 |
| C114 | H123 | 1.083347 |
| C114 | C115 | 1.412748 |
| C115 | C120 | 1.408901 |
| C115 | C116 | 1.418460 |
| C116 | C117 | 1.417731 |
| C117 | H126 | 1.083011 |
| C117 | C118 | 1.362245 |
| C118 | C119 | 1.416776 |
| C118 | H125 | 1.082847 |
| C119 | C127 | 1.461870 |
| C119 | C120 | 1.370877 |
| C120 | H124 | 1.084139 |
| C127 | O128 | 1.211477 |
| C127 | H129 | 1.100967 |
| C130 | H132 | 1.086570 |
| C130 | N134 | 1.477893 |
| C130 | H131 | 1.086993 |
| C130 | H133 | 1.083198 |
| N134 | O135 | 1.204271 |
| N134 | O136 | 1.209603 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2629.30 |
| volume | 8397.30 |
| SCREENING CHARGE: | |
| cosmo | -0.061882 |
| correction | 0.060782 |
| total | -0.001100 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0091680335518 |
| Total energy + OC corr. | -5369.0087402451 |
| Dielectric energy | -0.0453458346 |
| Diel. energy + OC corr. | -0.0449180461 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.251797 | -12.140548 | -2.888751 |
| y | -94.192275 | 89.383494 | -4.808781 |
| z | -35.179473 | 34.118546 | -1.060926 |
| μ [Debye] | 14.5113 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 27450.422286 | -27763.280777 | -312.858490 |
| yy | 23339.196201 | -23687.892839 | -348.696638 |
| zz | 8668.737064 | -9024.900832 | -356.163768 |
| xy | -2517.703003 | 2490.190232 | -27.512771 |
| xz | 501.956698 | -503.803190 | -1.846492 |
| yz | -585.285719 | 555.918498 | -29.367221 |
| 1/3 trace | -339.239632 |
| Anisotropy | 80.474383 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 302 |
| Occupied orbitals beta | 299 |
| Secondary orbitals alpha | 2559 |
| Secondary orbitals beta | 2562 |
| Number of basis functions | 2861 |
Final results
| Total energy b3-lyp | -5369.009168034 | Eh |
| Empirical dispersive energy correction | -0.425230306 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
Report data
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