GENERAL INFO
| Title: | IIIai_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488893 |
| 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 | 1.411292 |
| C1 | H29 | 1.082478 |
| C1 | C2 | 1.361992 |
| C2 | C3 | 1.412003 |
| C2 | H30 | 1.080777 |
| C3 | C4 | 1.468683 |
| C3 | C11 | 1.383307 |
| C4 | N5 | 1.356329 |
| C4 | C10 | 1.372014 |
| N5 | C6 | 1.460932 |
| N5 | N8 | 1.297985 |
| C6 | H31 | 1.090848 |
| C6 | C7 | 1.514004 |
| C6 | H32 | 1.086103 |
| C7 | H35 | 1.087565 |
| C7 | H34 | 1.088701 |
| C7 | H33 | 1.087980 |
| N8 | N9 | 1.296108 |
| N9 | C10 | 1.339328 |
| N9 | C47 | 1.469835 |
| C10 | H36 | 1.087514 |
| C11 | C12 | 1.482608 |
| C11 | C23 | 1.424133 |
| C12 | C13 | 1.380442 |
| C12 | C18 | 1.427020 |
| C13 | C15 | 1.418613 |
| C13 | O14 | 1.330185 |
| O14 | H132 | 0.990452 |
| C15 | C16 | 1.359878 |
| C15 | H37 | 1.082875 |
| C16 | H38 | 1.083378 |
| C16 | C17 | 1.414885 |
| C17 | C22 | 1.410515 |
| C17 | C18 | 1.418644 |
| C18 | C19 | 1.415486 |
| C19 | C20 | 1.369177 |
| C19 | H39 | 1.081979 |
| C20 | H40 | 1.082125 |
| C20 | C21 | 1.406012 |
| C21 | C22 | 1.367296 |
| C21 | H41 | 1.081570 |
| C22 | H42 | 1.083489 |
| C23 | C28 | 1.414853 |
| C23 | C24 | 1.418507 |
| C24 | C25 | 1.412892 |
| C25 | H43 | 1.082913 |
| C25 | C26 | 1.365711 |
| C26 | C27 | 1.408064 |
| C26 | H44 | 1.081828 |
| C27 | C28 | 1.365927 |
| C27 | H45 | 1.081802 |
| C28 | H46 | 1.080749 |
| C47 | H108 | 1.088956 |
| C47 | C48 | 1.494157 |
| C47 | H109 | 1.089117 |
| C48 | C49 | 1.425902 |
| C48 | C71 | 1.377415 |
| C49 | C64 | 1.422212 |
| C49 | O50 | 1.276799 |
| O50 | Co51 | 2.005962 |
| Co51 | N62 | 2.138588 |
| Co51 | O136 | 2.001929 |
| Co51 | N52 | 2.061920 |
| Co51 | O128 | 2.102540 |
| N52 | S53 | 1.585029 |
| N52 | C60 | 1.447995 |
| S53 | C54 | 1.844502 |
| S53 | O59 | 1.450855 |
| S53 | O58 | 1.459742 |
| C54 | F55 | 1.330415 |
| C54 | F56 | 1.328656 |
| C54 | F57 | 1.325244 |
| C60 | C97 | 1.517624 |
| C60 | C61 | 1.547613 |
| C60 | H72 | 1.094621 |
| C61 | N62 | 1.447915 |
| C61 | H73 | 1.099106 |
| C61 | C86 | 1.519700 |
| N62 | C63 | 1.272845 |
| C63 | C64 | 1.441153 |
| C63 | H74 | 1.095871 |
| C64 | C65 | 1.400032 |
| C65 | C66 | 1.380205 |
| C65 | H75 | 1.084113 |
| C66 | C67 | 1.523242 |
| C66 | C71 | 1.399916 |
| C67 | C69 | 1.528365 |
| C67 | C68 | 1.534433 |
| C67 | C70 | 1.534229 |
| C68 | H76 | 1.092258 |
| C68 | H77 | 1.091033 |
| C68 | H78 | 1.091011 |
| C69 | H79 | 1.091335 |
| C69 | H81 | 1.091529 |
| C69 | H80 | 1.091051 |
| C70 | H82 | 1.090690 |
| C70 | H83 | 1.090866 |
| C70 | H84 | 1.092232 |
| C71 | H85 | 1.085693 |
| C86 | C87 | 1.389468 |
| C86 | C88 | 1.393850 |
| C87 | H92 | 1.079440 |
| C87 | C89 | 1.389046 |
| C88 | C90 | 1.385262 |
| C88 | H93 | 1.083752 |
| C89 | C91 | 1.384684 |
| C89 | H94 | 1.081978 |
| C90 | C91 | 1.388725 |
| C90 | H95 | 1.082830 |
| C91 | H96 | 1.082050 |
| C97 | C99 | 1.388370 |
| C97 | C98 | 1.392620 |
| C98 | H103 | 1.085033 |
| C98 | C100 | 1.385257 |
| C99 | H104 | 1.080829 |
| C99 | C101 | 1.388028 |
| C100 | H105 | 1.082442 |
| C100 | C102 | 1.387531 |
| C101 | H106 | 1.082298 |
| C101 | C102 | 1.385646 |
| C102 | H107 | 1.082227 |
| H110 | C111 | 1.082931 |
| C111 | C112 | 1.368327 |
| C111 | C116 | 1.411385 |
| C112 | H121 | 1.082042 |
| C112 | C113 | 1.409311 |
| C113 | C114 | 1.367316 |
| C113 | H122 | 1.081802 |
| C114 | C115 | 1.413009 |
| C114 | H123 | 1.083496 |
| C115 | C120 | 1.409590 |
| C115 | C116 | 1.418530 |
| C116 | C117 | 1.417355 |
| C117 | C118 | 1.361906 |
| C117 | H126 | 1.082779 |
| C118 | H125 | 1.083884 |
| C118 | C119 | 1.416540 |
| C119 | C127 | 1.459993 |
| C119 | C120 | 1.371642 |
| C120 | H124 | 1.085489 |
| C127 | H129 | 1.099134 |
| C127 | O128 | 1.210817 |
| C130 | N134 | 1.328232 |
| C130 | H131 | 1.076212 |
| C130 | H133 | 1.077829 |
| N134 | O135 | 1.245064 |
| N134 | O136 | 1.274602 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2676.03 |
| volume | 8468.02 |
| SCREENING CHARGE: | |
| cosmo | -0.060923 |
| correction | 0.059771 |
| total | -0.001152 |
| ENERGIES [a.u.]: | |
| Total energy | -5368.9930107963773 |
| Total energy + OC corr. | -5368.9924174680 |
| Dielectric energy | -0.0650709938 |
| Diel. energy + OC corr. | -0.0644776654 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.291884 | 22.181489 | -4.110395 |
| y | -119.106369 | 110.481252 | -8.625117 |
| z | -28.269744 | 24.843135 | -3.426609 |
| μ [Debye] | 25.7996 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 29230.332113 | -29536.816973 | -306.484859 |
| yy | 22189.950022 | -22548.121346 | -358.171324 |
| zz | 9451.169225 | -9799.516873 | -348.347647 |
| xy | 3716.763533 | -3731.841750 | -15.078218 |
| xz | 563.137213 | -567.954495 | -4.817282 |
| yz | 724.035893 | -747.553477 | -23.517584 |
| 1/3 trace | -337.667944 |
| Anisotropy | 68.345819 |
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 | -5368.993010796 | Eh |
| Empirical dispersive energy correction | -0.420155175 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.758 | (expected value: 3.750) |
Report data
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