GENERAL INFO
| Title: | TSIIIs_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488904 |
| 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 | 1.363743 |
| C1 | H29 | 1.083042 |
| C1 | C24 | 1.412631 |
| C2 | H30 | 1.082397 |
| C2 | C3 | 1.412464 |
| C3 | C4 | 1.467539 |
| C3 | C11 | 1.379514 |
| C4 | N5 | 1.355661 |
| C4 | C10 | 1.370256 |
| N5 | C6 | 1.460434 |
| N5 | N8 | 1.295548 |
| C6 | C7 | 1.515655 |
| C6 | H32 | 1.089183 |
| C6 | H31 | 1.086837 |
| C7 | H33 | 1.088275 |
| C7 | H35 | 1.088696 |
| C7 | H34 | 1.089408 |
| N8 | N9 | 1.295699 |
| N9 | C10 | 1.345227 |
| N9 | C47 | 1.470521 |
| C10 | H36 | 1.079360 |
| C11 | C12 | 1.485368 |
| C11 | C23 | 1.421231 |
| C12 | C18 | 1.427653 |
| C12 | C13 | 1.386719 |
| C13 | C15 | 1.420340 |
| C13 | O14 | 1.323774 |
| O14 | H133 | 1.027670 |
| C15 | H37 | 1.081289 |
| C15 | C16 | 1.357532 |
| C16 | H38 | 1.083560 |
| C16 | C17 | 1.414601 |
| C17 | C22 | 1.410045 |
| C17 | C18 | 1.418837 |
| C18 | C19 | 1.416658 |
| C19 | H39 | 1.082003 |
| C19 | C20 | 1.369600 |
| C20 | C21 | 1.405606 |
| C20 | H40 | 1.082347 |
| C21 | C22 | 1.367965 |
| C21 | H41 | 1.081667 |
| C22 | H42 | 1.083642 |
| C23 | C24 | 1.418237 |
| C23 | C28 | 1.413042 |
| C24 | C25 | 1.412882 |
| C25 | H43 | 1.082707 |
| C25 | C26 | 1.364593 |
| C26 | H44 | 1.081585 |
| C26 | C27 | 1.409050 |
| C27 | C28 | 1.365535 |
| C27 | H45 | 1.081773 |
| C28 | H46 | 1.081628 |
| C47 | H109 | 1.088252 |
| C47 | C48 | 1.495938 |
| C47 | H108 | 1.087683 |
| C48 | C49 | 1.420850 |
| C48 | C71 | 1.375998 |
| C49 | C64 | 1.422607 |
| C49 | O50 | 1.285204 |
| O50 | Co51 | 1.932623 |
| Co51 | N52 | 1.978914 |
| Co51 | N62 | 2.052083 |
| Co51 | O135 | 1.976480 |
| N52 | C60 | 1.445305 |
| N52 | S53 | 1.583700 |
| S53 | O58 | 1.453350 |
| S53 | C54 | 1.848265 |
| S53 | O59 | 1.449303 |
| C54 | F56 | 1.328165 |
| C54 | F57 | 1.333536 |
| C54 | F55 | 1.324886 |
| C60 | H72 | 1.094374 |
| C60 | C61 | 1.565645 |
| C60 | C97 | 1.515767 |
| C61 | N62 | 1.444170 |
| C61 | H73 | 1.098259 |
| C61 | C86 | 1.513440 |
| N62 | C63 | 1.274960 |
| C63 | C64 | 1.442670 |
| C63 | H74 | 1.094201 |
| C64 | C65 | 1.402447 |
| C65 | H75 | 1.083721 |
| C65 | C66 | 1.379120 |
| C66 | C71 | 1.399950 |
| C66 | C67 | 1.523076 |
| C67 | C69 | 1.528212 |
| C67 | C68 | 1.534500 |
| C67 | C70 | 1.534162 |
| C68 | H78 | 1.092060 |
| C68 | H76 | 1.090835 |
| C68 | H77 | 1.091080 |
| C69 | H81 | 1.091333 |
| C69 | H79 | 1.090899 |
| C69 | H80 | 1.091761 |
| C70 | H82 | 1.090675 |
| C70 | H84 | 1.092119 |
| C70 | H83 | 1.091025 |
| C71 | H85 | 1.085452 |
| C86 | C88 | 1.393118 |
| C86 | C87 | 1.389431 |
| C87 | H92 | 1.081048 |
| C87 | C89 | 1.388077 |
| C88 | H93 | 1.083539 |
| C88 | C90 | 1.383858 |
| C89 | H94 | 1.082014 |
| C89 | C91 | 1.383829 |
| C90 | C91 | 1.388289 |
| C90 | H95 | 1.082079 |
| C91 | H96 | 1.082199 |
| C97 | C99 | 1.388343 |
| C97 | C98 | 1.392482 |
| C98 | C100 | 1.385084 |
| C98 | H103 | 1.085189 |
| C99 | H104 | 1.081236 |
| C99 | C101 | 1.387818 |
| C100 | H105 | 1.082355 |
| C100 | C102 | 1.387828 |
| C101 | H106 | 1.082170 |
| C101 | C102 | 1.385430 |
| C102 | H107 | 1.082161 |
| H110 | C111 | 1.083368 |
| C111 | C116 | 1.412334 |
| C111 | C112 | 1.367261 |
| C112 | H121 | 1.081930 |
| C112 | C113 | 1.409603 |
| C113 | H122 | 1.081939 |
| C113 | C114 | 1.366645 |
| C114 | H123 | 1.083608 |
| C114 | C115 | 1.413997 |
| C115 | C116 | 1.418506 |
| C115 | C120 | 1.408696 |
| C116 | C117 | 1.413807 |
| C117 | H126 | 1.083391 |
| C117 | C118 | 1.364315 |
| C118 | H125 | 1.081210 |
| C118 | C119 | 1.411281 |
| C119 | C127 | 1.486564 |
| C119 | C120 | 1.369899 |
| C120 | H124 | 1.085682 |
| C127 | H128 | 1.102687 |
| C127 | O132 | 1.250415 |
| C129 | H131 | 1.079122 |
| C129 | N134 | 1.351912 |
| C129 | H130 | 1.078674 |
| N134 | O136 | 1.228251 |
| N134 | O135 | 1.263624 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2768.27 |
| volume | 8502.86 |
| SCREENING CHARGE: | |
| cosmo | -0.062855 |
| correction | 0.061614 |
| total | -0.001241 |
| ENERGIES [a.u.]: | |
| Total energy | -5368.9897656433186 |
| Total energy + OC corr. | -5368.9894686596 |
| Dielectric energy | -0.0567455623 |
| Diel. energy + OC corr. | -0.0564485786 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -271.902134 | 271.938524 | 0.036390 |
| y | -2067.651321 | 2059.611252 | -8.040068 |
| z | -332.340485 | 333.835856 | 1.495370 |
| μ [Debye] | 20.7865 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23094.672538 | -23404.341347 | -309.668809 |
| yy | 34994.254931 | -35327.193039 | -332.938108 |
| zz | 15027.109815 | -15351.392043 | -324.282228 |
| xy | 6686.132186 | -6655.056222 | 31.075964 |
| xz | 11352.102582 | -11340.393927 | 11.708656 |
| yz | 286.031466 | -318.184815 | -32.153350 |
| 1/3 trace | -322.296382 |
| Anisotropy | 82.612992 |
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 | -5368.989765643 | Eh |
| Empirical dispersive energy correction | -0.417029643 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
Report data
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