GENERAL INFO
| Title: | TSIVs_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488906 |
| 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 | C2 | 1.365023 |
| C1 | H29 | 1.083162 |
| C1 | C24 | 1.413098 |
| C2 | H30 | 1.082730 |
| C2 | C3 | 1.411411 |
| C3 | C11 | 1.379777 |
| C3 | C4 | 1.466458 |
| C4 | N5 | 1.356785 |
| C4 | C10 | 1.368595 |
| N5 | N8 | 1.294928 |
| N5 | C6 | 1.460269 |
| C6 | H32 | 1.088811 |
| C6 | C7 | 1.515413 |
| C6 | H31 | 1.086514 |
| C7 | H33 | 1.088381 |
| C7 | H35 | 1.088720 |
| C7 | H34 | 1.089487 |
| N8 | N9 | 1.295194 |
| N9 | C10 | 1.345116 |
| N9 | C47 | 1.468353 |
| C10 | H36 | 1.073329 |
| C11 | C12 | 1.482557 |
| C11 | C23 | 1.422614 |
| C12 | C18 | 1.422788 |
| C12 | C13 | 1.406045 |
| C13 | C15 | 1.434651 |
| C13 | O14 | 1.291207 |
| C15 | C16 | 1.355931 |
| C15 | H37 | 1.079676 |
| C16 | C17 | 1.415962 |
| C16 | H38 | 1.084517 |
| C17 | C18 | 1.420474 |
| C17 | C22 | 1.407370 |
| C18 | C19 | 1.418585 |
| C19 | H39 | 1.082664 |
| C19 | C20 | 1.370531 |
| C20 | H40 | 1.082805 |
| C20 | C21 | 1.405009 |
| C21 | H41 | 1.081679 |
| C21 | C22 | 1.369863 |
| C22 | H42 | 1.084234 |
| C23 | C24 | 1.419251 |
| C23 | C28 | 1.413551 |
| C24 | C25 | 1.413501 |
| C25 | C26 | 1.364668 |
| C25 | H43 | 1.082869 |
| C26 | C27 | 1.408954 |
| C26 | H44 | 1.081652 |
| C27 | C28 | 1.365293 |
| C27 | H45 | 1.081820 |
| C28 | H46 | 1.081355 |
| C47 | H109 | 1.088339 |
| C47 | C48 | 1.496106 |
| C47 | H108 | 1.087978 |
| C48 | C49 | 1.417553 |
| C48 | C71 | 1.376342 |
| C49 | C64 | 1.420425 |
| C49 | O50 | 1.289785 |
| O50 | Co51 | 1.924682 |
| Co51 | N62 | 2.055068 |
| Co51 | N52 | 1.995587 |
| Co51 | O135 | 2.056683 |
| N52 | C60 | 1.446700 |
| N52 | S53 | 1.582357 |
| S53 | O59 | 1.448300 |
| S53 | C54 | 1.850328 |
| S53 | O58 | 1.455773 |
| C54 | F56 | 1.327517 |
| C54 | F57 | 1.332358 |
| C54 | F55 | 1.327583 |
| C60 | H72 | 1.094026 |
| C60 | C61 | 1.566086 |
| C60 | C97 | 1.514005 |
| C61 | N62 | 1.444642 |
| C61 | C86 | 1.512963 |
| C61 | H73 | 1.097786 |
| N62 | C63 | 1.276962 |
| C63 | C64 | 1.442733 |
| C63 | H74 | 1.093845 |
| C64 | C65 | 1.401391 |
| C65 | H75 | 1.083532 |
| C65 | C66 | 1.378846 |
| C66 | C71 | 1.399771 |
| C66 | C67 | 1.522632 |
| C67 | C69 | 1.528176 |
| C67 | C68 | 1.534993 |
| C67 | C70 | 1.533586 |
| C68 | H78 | 1.092115 |
| C68 | H76 | 1.090894 |
| C68 | H77 | 1.091219 |
| C69 | H81 | 1.091515 |
| C69 | H79 | 1.090852 |
| C69 | H80 | 1.091630 |
| C70 | H82 | 1.090788 |
| C70 | H84 | 1.091951 |
| C70 | H83 | 1.090900 |
| C71 | H85 | 1.085333 |
| C86 | C88 | 1.393571 |
| C86 | C87 | 1.389426 |
| C87 | H92 | 1.081316 |
| C87 | C89 | 1.389124 |
| C88 | H93 | 1.083912 |
| C88 | C90 | 1.383545 |
| C89 | H94 | 1.081596 |
| C89 | C91 | 1.383577 |
| C90 | C91 | 1.388360 |
| C90 | H95 | 1.082119 |
| C91 | H96 | 1.082181 |
| C97 | C99 | 1.388495 |
| C97 | C98 | 1.392412 |
| C98 | C100 | 1.384928 |
| C98 | H103 | 1.085183 |
| C99 | H104 | 1.081061 |
| C99 | C101 | 1.387736 |
| C100 | H105 | 1.082296 |
| C100 | C102 | 1.387745 |
| C101 | H106 | 1.082117 |
| C101 | C102 | 1.385457 |
| C102 | H107 | 1.082119 |
| H110 | C111 | 1.083377 |
| C111 | C116 | 1.413274 |
| C111 | C112 | 1.366587 |
| C112 | C113 | 1.409994 |
| C112 | H121 | 1.081917 |
| C113 | H122 | 1.081967 |
| C113 | C114 | 1.366505 |
| C114 | C115 | 1.413951 |
| C114 | H123 | 1.083664 |
| C115 | C120 | 1.409681 |
| C115 | C116 | 1.417303 |
| C116 | C117 | 1.411532 |
| C117 | C118 | 1.366292 |
| C117 | H126 | 1.083502 |
| C118 | H125 | 1.080117 |
| C118 | C119 | 1.409868 |
| C119 | C120 | 1.369338 |
| C119 | C127 | 1.509737 |
| C120 | H124 | 1.086082 |
| C127 | O132 | 1.373196 |
| C127 | H128 | 1.099867 |
| C127 | C129 | 1.556409 |
| C129 | H131 | 1.087124 |
| C129 | N134 | 1.472626 |
| C129 | H130 | 1.087304 |
| O132 | H133 | 0.999077 |
| N134 | O135 | 1.220350 |
| N134 | O136 | 1.197440 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2746.08 |
| volume | 8474.16 |
| SCREENING CHARGE: | |
| cosmo | -0.063138 |
| correction | 0.061927 |
| total | -0.001211 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0016536099783 |
| Total energy + OC corr. | -5369.0015078275 |
| Dielectric energy | -0.0507821335 |
| Diel. energy + OC corr. | -0.0506363510 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -272.308771 | 271.948577 | -0.360194 |
| y | -2065.015946 | 2059.884267 | -5.131679 |
| z | -335.819835 | 337.939633 | 2.119798 |
| μ [Debye] | 14.1421 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23875.393340 | -24188.512562 | -313.119222 |
| yy | 32378.318897 | -32735.926273 | -357.607377 |
| zz | 15470.930541 | -15798.311261 | -327.380720 |
| xy | 6686.028217 | -6655.772291 | 30.255925 |
| xz | 11722.301577 | -11715.187277 | 7.114300 |
| yz | 316.009156 | -352.257200 | -36.248044 |
| 1/3 trace | -332.702440 |
| Anisotropy | 91.585935 |
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 | -5369.001653610 | Eh |
| Empirical dispersive energy correction | -0.422198866 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
Report data
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