GENERAL INFO
| Title: | I_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488891 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C52H47CoF3N6O6S |
| 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 | 1.412015 |
| C1 | C2 | 1.361733 |
| C1 | H29 | 1.082220 |
| C2 | H30 | 1.082136 |
| C2 | C3 | 1.415143 |
| C3 | C11 | 1.379618 |
| C3 | C4 | 1.464679 |
| 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 | 1.340734 |
| N9 | C47 | 1.467981 |
| C10 | H36 | 1.075659 |
| C11 | C23 | 1.428066 |
| C11 | C12 | 1.479609 |
| C12 | C13 | 1.399197 |
| C12 | C18 | 1.424967 |
| C13 | O14 | 1.295129 |
| C13 | C15 | 1.432624 |
| O14 | Co51 | 1.917872 |
| C15 | C16 | 1.357385 |
| C15 | H37 | 1.082102 |
| C16 | C17 | 1.414960 |
| C16 | H38 | 1.083792 |
| C17 | C18 | 1.419071 |
| C17 | C22 | 1.408329 |
| C18 | C19 | 1.418261 |
| C19 | H39 | 1.082416 |
| C19 | C20 | 1.370075 |
| C20 | C21 | 1.405062 |
| C20 | H40 | 1.082518 |
| C21 | C22 | 1.368942 |
| C21 | H41 | 1.081649 |
| C22 | H42 | 1.083918 |
| C23 | C24 | 1.418841 |
| C23 | C28 | 1.414810 |
| C24 | C25 | 1.412916 |
| C25 | C26 | 1.365829 |
| C25 | H43 | 1.083032 |
| C26 | H44 | 1.081970 |
| C26 | C27 | 1.407777 |
| C27 | H45 | 1.081687 |
| C27 | C28 | 1.366597 |
| C28 | H46 | 1.080759 |
| C47 | H108 | 1.089801 |
| C47 | H109 | 1.089464 |
| C47 | C48 | 1.494328 |
| C48 | C71 | 1.380694 |
| C48 | C49 | 1.414323 |
| C49 | O50 | 1.288875 |
| C49 | C64 | 1.423034 |
| O50 | Co51 | 1.946544 |
| Co51 | N52 | 2.004525 |
| Co51 | N62 | 2.056818 |
| 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 | 1.331549 |
| C60 | H72 | 1.095463 |
| C60 | C61 | 1.550881 |
| C60 | C97 | 1.515055 |
| C61 | N62 | 1.449468 |
| C61 | H73 | 1.097839 |
| C61 | C86 | 1.515208 |
| N62 | C63 | 1.275003 |
| C63 | C64 | 1.443183 |
| C63 | H74 | 1.094136 |
| C64 | C65 | 1.397177 |
| C65 | H75 | 1.085669 |
| C65 | C66 | 1.383809 |
| C66 | C71 | 1.396684 |
| C66 | C67 | 1.524965 |
| C67 | C70 | 1.534342 |
| C67 | C68 | 1.528802 |
| C67 | C69 | 1.534217 |
| C68 | H76 | 1.091677 |
| C68 | H78 | 1.091600 |
| C68 | H77 | 1.090854 |
| C69 | H79 | 1.090712 |
| C69 | H81 | 1.090884 |
| C69 | H80 | 1.092005 |
| C70 | H82 | 1.090712 |
| C70 | H84 | 1.092043 |
| C70 | H83 | 1.090736 |
| C71 | H85 | 1.083361 |
| C86 | C87 | 1.389350 |
| C86 | C88 | 1.394359 |
| C87 | C89 | 1.389150 |
| C87 | H92 | 1.079898 |
| C88 | H93 | 1.084438 |
| C88 | C90 | 1.384137 |
| C89 | C91 | 1.384142 |
| 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 | 1.387431 |
| C100 | C102 | 1.386994 |
| C100 | H105 | 1.082227 |
| C101 | H106 | 1.082248 |
| C101 | C102 | 1.386428 |
| 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 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2464.13 |
| volume | 7281.94 |
| SCREENING CHARGE: | |
| cosmo | -0.057943 |
| correction | 0.056762 |
| total | -0.001181 |
| ENERGIES [a.u.]: | |
| Total energy | -4869.8484293135452 |
| Total energy + OC corr. | -4869.8482033393 |
| Dielectric energy | -0.0440287606 |
| Diel. energy + OC corr. | -0.0438027864 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -84.855031 | 79.040926 | -5.814106 |
| y | -3.503631 | 3.154124 | -0.349506 |
| z | -4.268305 | 3.408384 | -0.859921 |
| μ [Debye] | 14.9651 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 15230.980109 | -15544.575003 | -313.594894 |
| yy | 22058.301541 | -22337.593329 | -279.291788 |
| zz | 9526.044300 | -9824.170478 | -298.126178 |
| xy | -596.385818 | 590.115458 | -6.270360 |
| xz | 605.376210 | -594.054468 | 11.321742 |
| yz | -1805.438476 | 1806.128606 | 0.690130 |
| 1/3 trace | -297.004287 |
| Anisotropy | 37.273124 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 261 |
| Occupied orbitals beta | 258 |
| Secondary orbitals alpha | 2180 |
| Secondary orbitals beta | 2183 |
| Number of basis functions | 2441 |
Final results
| Total energy b3-lyp | -4869.848429314 | Eh |
| Empirical dispersive energy correction | -0.346115100 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.760 | (expected value: 3.750) |
Report data
This HTML file
