GENERAL INFO
| Title: | V_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488907 |
| 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 | 1.361725 |
| C1 | H29 | 1.081923 |
| C1 | C24 | 1.412482 |
| C2 | C3 | 1.412327 |
| C2 | H30 | 1.081777 |
| C3 | C11 | 1.378012 |
| C3 | C4 | 1.466285 |
| C4 | N5 | 1.357721 |
| C4 | C10 | 1.369427 |
| N5 | N8 | 1.293578 |
| N5 | C6 | 1.461182 |
| C6 | C7 | 1.514748 |
| C6 | H32 | 1.089131 |
| C6 | H31 | 1.086578 |
| C7 | H34 | 1.089452 |
| C7 | H35 | 1.088678 |
| C7 | H33 | 1.087876 |
| N8 | N9 | 1.294953 |
| N9 | C47 | 1.471307 |
| N9 | C10 | 1.346803 |
| C10 | H36 | 1.076460 |
| C11 | C23 | 1.427058 |
| C11 | C12 | 1.481167 |
| C12 | C13 | 1.399310 |
| C12 | C18 | 1.429013 |
| C13 | C15 | 1.429509 |
| C13 | O14 | 1.309682 |
| O14 | Co51 | 1.972651 |
| C15 | C16 | 1.356179 |
| C15 | H37 | 1.078284 |
| C16 | H38 | 1.083779 |
| C16 | C17 | 1.412443 |
| C17 | C18 | 1.417556 |
| C17 | C22 | 1.409307 |
| C18 | C19 | 1.418988 |
| C19 | H39 | 1.081829 |
| C19 | C20 | 1.369578 |
| C20 | C21 | 1.405292 |
| C20 | H40 | 1.082513 |
| C21 | C22 | 1.367979 |
| C21 | H41 | 1.081656 |
| C22 | H42 | 1.083790 |
| C23 | C24 | 1.418923 |
| C23 | C28 | 1.414472 |
| C24 | C25 | 1.413307 |
| C25 | H43 | 1.083063 |
| C25 | C26 | 1.366889 |
| C26 | C27 | 1.408120 |
| C26 | H44 | 1.082307 |
| C27 | H45 | 1.081711 |
| C27 | C28 | 1.366694 |
| C28 | H46 | 1.081014 |
| C47 | H108 | 1.088974 |
| C47 | C48 | 1.496609 |
| C47 | H109 | 1.089194 |
| C48 | C49 | 1.417280 |
| C48 | C71 | 1.374193 |
| C49 | O50 | 1.286915 |
| C49 | C64 | 1.420013 |
| O50 | Co51 | 1.922226 |
| Co51 | N52 | 2.015332 |
| Co51 | N62 | 2.048472 |
| N52 | S53 | 1.581362 |
| N52 | C60 | 1.455328 |
| S53 | C54 | 1.848579 |
| S53 | O59 | 1.457485 |
| S53 | O58 | 1.455905 |
| C54 | F56 | 1.326518 |
| C54 | F55 | 1.326064 |
| C54 | F57 | 1.326429 |
| C60 | C97 | 1.513190 |
| C60 | C61 | 1.558779 |
| C60 | H72 | 1.096792 |
| C61 | C86 | 1.513324 |
| C61 | H73 | 1.097171 |
| C61 | N62 | 1.449407 |
| N62 | C63 | 1.275948 |
| C63 | H74 | 1.094143 |
| C63 | C64 | 1.446076 |
| C64 | C65 | 1.403338 |
| C65 | C66 | 1.379624 |
| C65 | H75 | 1.083499 |
| C66 | C67 | 1.523725 |
| C66 | C71 | 1.403151 |
| C67 | C68 | 1.534209 |
| C67 | C70 | 1.528336 |
| C67 | C69 | 1.534286 |
| C68 | H77 | 1.090938 |
| C68 | H76 | 1.090810 |
| C68 | H78 | 1.092005 |
| C69 | H81 | 1.090943 |
| C69 | H79 | 1.090842 |
| C69 | H80 | 1.092021 |
| C70 | H83 | 1.091481 |
| C70 | H84 | 1.090859 |
| C70 | H82 | 1.091515 |
| C71 | H85 | 1.085240 |
| C86 | C88 | 1.393010 |
| C86 | C87 | 1.391491 |
| C87 | C89 | 1.388497 |
| C87 | H92 | 1.081393 |
| C88 | H93 | 1.084602 |
| C88 | C90 | 1.384673 |
| C89 | H94 | 1.082256 |
| C89 | C91 | 1.385080 |
| C90 | C91 | 1.387556 |
| C90 | H95 | 1.082224 |
| C91 | H96 | 1.081855 |
| C97 | C99 | 1.390842 |
| C97 | C98 | 1.391020 |
| C98 | H103 | 1.084329 |
| C98 | C100 | 1.385689 |
| C99 | H104 | 1.081609 |
| C99 | C101 | 1.387353 |
| C100 | H105 | 1.082205 |
| C100 | C102 | 1.387511 |
| C101 | C102 | 1.386356 |
| C101 | H106 | 1.082257 |
| C102 | H107 | 1.082138 |
| H110 | C111 | 1.083413 |
| C111 | C112 | 1.367448 |
| C111 | C116 | 1.413157 |
| C112 | H121 | 1.082059 |
| C112 | C113 | 1.409134 |
| C113 | C114 | 1.367325 |
| C113 | H122 | 1.082228 |
| C114 | H123 | 1.083131 |
| C114 | C115 | 1.412891 |
| C115 | C120 | 1.413722 |
| C115 | C116 | 1.417520 |
| C116 | C117 | 1.413952 |
| C117 | C118 | 1.364328 |
| C117 | H126 | 1.083548 |
| C118 | C119 | 1.412776 |
| C118 | H125 | 1.078108 |
| C119 | C127 | 1.510113 |
| C119 | C120 | 1.368269 |
| C120 | H124 | 1.084443 |
| C127 | C130 | 1.523605 |
| C127 | O128 | 1.396523 |
| C127 | H129 | 1.097023 |
| O128 | H132 | 0.973193 |
| C130 | H133 | 1.087930 |
| C130 | N134 | 1.494053 |
| C130 | H131 | 1.089431 |
| N134 | O136 | 1.202448 |
| N134 | O135 | 1.210040 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2734.86 |
| volume | 8433.62 |
| SCREENING CHARGE: | |
| cosmo | -0.061227 |
| correction | 0.060170 |
| total | -0.001058 |
| ENERGIES [a.u.]: | |
| Total energy | -5369.0179097073951 |
| Total energy + OC corr. | -5369.0174604159 |
| Dielectric energy | -0.0494436740 |
| Diel. energy + OC corr. | -0.0489943825 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.402499 | -11.845588 | 1.556911 |
| y | -47.362518 | 42.108820 | -5.253698 |
| z | -60.096124 | 57.298603 | -2.797520 |
| μ [Debye] | 15.6377 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 27267.521353 | -27583.442622 | -315.921269 |
| yy | 20889.569964 | -21235.141655 | -345.571690 |
| zz | 11099.659719 | -11462.875063 | -363.215344 |
| xy | 1677.723232 | -1681.238955 | -3.515723 |
| xz | -3424.286834 | 3419.781558 | -4.505276 |
| yz | 600.003435 | -624.385479 | -24.382044 |
| 1/3 trace | -341.569434 |
| Anisotropy | 59.958431 |
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 | -5369.017909707 | Eh |
| Empirical dispersive energy correction | -0.419322722 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.759 | (expected value: 3.750) |
Report data
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