GENERAL INFO
| Title: | /AB-DB Polymyxin - SPR-206 +5 Polymyxin - SPR-206 +5 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500380 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C52H87ClN15O12 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C83 | 1.724908 |
| O2 | C39 | 1.221392 |
| O3 | C42 | 1.226439 |
| O4 | C49 | 1.220750 |
| O5 | C51 | 1.212164 |
| O6 | C53 | 1.227042 |
| O7 | H150 | 0.963820 |
| O7 | C58 | 1.400634 |
| O8 | C56 | 1.241668 |
| O9 | C61 | 1.223795 |
| O10 | C63 | 1.220633 |
| O11 | C68 | 1.422274 |
| O11 | H163 | 0.966114 |
| O12 | C69 | 1.231160 |
| O13 | C74 | 1.223545 |
| N14 | C34 | 1.455816 |
| N14 | H92 | 1.010007 |
| N14 | C42 | 1.332354 |
| N15 | H95 | 1.007505 |
| N15 | C39 | 1.352489 |
| N15 | C38 | 1.452961 |
| N16 | C51 | 1.337024 |
| N16 | H109 | 1.017973 |
| N16 | C37 | 1.460378 |
| N17 | C53 | 1.333995 |
| N17 | C40 | 1.449133 |
| N17 | H113 | 1.009590 |
| N18 | C48 | 1.451220 |
| N18 | H116 | 1.030610 |
| N18 | C49 | 1.333563 |
| N19 | H119 | 1.013885 |
| N19 | C41 | 1.463819 |
| N19 | C63 | 1.336691 |
| N20 | C52 | 1.450760 |
| N20 | H123 | 1.029576 |
| N20 | C56 | 1.318446 |
| N21 | C54 | 1.457162 |
| N21 | C61 | 1.337228 |
| N21 | H125 | 1.007185 |
| N22 | H131 | 1.024216 |
| N22 | C59 | 1.462894 |
| N22 | C69 | 1.331827 |
| N23 | H143 | 1.012494 |
| N23 | C64 | 1.439135 |
| N23 | C74 | 1.345161 |
| N24 | H145 | 1.029715 |
| N24 | C57 | 1.492340 |
| N24 | H144 | 1.030301 |
| N24 | H25 | 1.029490 |
| N26 | H149 | 1.044405 |
| N26 | H148 | 1.026713 |
| N26 | C62 | 1.495250 |
| N26 | H27 | 1.026244 |
| N28 | H155 | 1.033130 |
| N28 | H29 | 1.022255 |
| N28 | H154 | 1.094046 |
| N28 | C65 | 1.482227 |
| N30 | H159 | 1.025007 |
| N30 | H31 | 1.024677 |
| N30 | H158 | 1.102341 |
| N30 | C66 | 1.481555 |
| N32 | H165 | 1.046885 |
| N32 | H164 | 1.026608 |
| N32 | H33 | 1.028080 |
| N32 | C75 | 1.489094 |
| C34 | C35 | 1.534931 |
| C34 | H86 | 1.098062 |
| C34 | C39 | 1.520112 |
| C35 | H87 | 1.091487 |
| C35 | H88 | 1.092524 |
| C35 | C36 | 1.538238 |
| C36 | H89 | 1.097191 |
| C36 | C44 | 1.526226 |
| C36 | C43 | 1.528105 |
| C37 | C42 | 1.541187 |
| C37 | C45 | 1.535065 |
| C37 | H90 | 1.095109 |
| C38 | C46 | 1.534451 |
| C38 | C49 | 1.548516 |
| C38 | H91 | 1.098064 |
| C40 | C50 | 1.539380 |
| C40 | C51 | 1.550328 |
| C40 | H93 | 1.096542 |
| C41 | C47 | 1.535815 |
| C41 | H94 | 1.093494 |
| C41 | C53 | 1.548089 |
| C43 | H97 | 1.086776 |
| C43 | H96 | 1.085724 |
| C43 | H98 | 1.087532 |
| C44 | H100 | 1.087039 |
| C44 | H99 | 1.088086 |
| C44 | H101 | 1.086143 |
| C45 | H102 | 1.091663 |
| C45 | C60 | 1.508533 |
| C45 | H103 | 1.090455 |
| C46 | C57 | 1.526318 |
| C46 | H105 | 1.091643 |
| C46 | H104 | 1.092290 |
| C47 | C54 | 1.540013 |
| C47 | H106 | 1.087535 |
| C47 | H107 | 1.090813 |
| C48 | C56 | 1.543780 |
| C48 | H108 | 1.099545 |
| C48 | C55 | 1.538431 |
| C50 | C62 | 1.527846 |
| C50 | H110 | 1.089974 |
| C50 | H111 | 1.091143 |
| C52 | C61 | 1.521830 |
| C52 | C58 | 1.561693 |
| C52 | H112 | 1.100100 |
| C54 | H114 | 1.090095 |
| C54 | H115 | 1.095725 |
| C55 | H118 | 1.090416 |
| C55 | C65 | 1.525907 |
| C55 | H117 | 1.092687 |
| C57 | H121 | 1.091736 |
| C57 | H122 | 1.091360 |
| C58 | C70 | 1.521485 |
| C58 | H120 | 1.097961 |
| C59 | H124 | 1.098982 |
| C59 | C66 | 1.532264 |
| C59 | C63 | 1.547169 |
| C60 | C72 | 1.389989 |
| C60 | C73 | 1.388563 |
| C62 | H126 | 1.090488 |
| C62 | H127 | 1.092320 |
| C64 | H128 | 1.094026 |
| C64 | C69 | 1.523045 |
| C64 | C68 | 1.557580 |
| C65 | H130 | 1.090704 |
| C65 | H129 | 1.090541 |
| C66 | H134 | 1.092176 |
| C66 | H133 | 1.092508 |
| C67 | C75 | 1.544805 |
| C67 | C76 | 1.518145 |
| C67 | H132 | 1.094877 |
| C67 | C71 | 1.535820 |
| C68 | H135 | 1.100575 |
| C68 | C77 | 1.521149 |
| C70 | H137 | 1.087546 |
| C70 | H138 | 1.086205 |
| C70 | H136 | 1.089019 |
| C71 | C74 | 1.522686 |
| C71 | H139 | 1.092435 |
| C71 | H140 | 1.092585 |
| C72 | C78 | 1.383695 |
| C72 | H141 | 1.080162 |
| C73 | C79 | 1.386621 |
| C73 | H142 | 1.081146 |
| C75 | H147 | 1.091454 |
| C75 | H146 | 1.090623 |
| C76 | C81 | 1.396453 |
| C76 | C82 | 1.392045 |
| C77 | H152 | 1.087440 |
| C77 | H151 | 1.087426 |
| C77 | H153 | 1.085369 |
| C78 | H156 | 1.078788 |
| C78 | C80 | 1.385590 |
| C79 | C80 | 1.384696 |
| C79 | H157 | 1.080823 |
| C80 | H160 | 1.078640 |
| C81 | C83 | 1.393323 |
| C81 | H161 | 1.080074 |
| C82 | H162 | 1.079375 |
| C82 | C84 | 1.386408 |
| C83 | C85 | 1.390124 |
| C84 | C85 | 1.383600 |
| C84 | H166 | 1.078063 |
| C85 | H167 | 1.077430 |
MOLECULAR INFO
| Charge: | 5 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +5 --uhf 1 |
| coordinate file | xtbopt.xyz |
| omp threads | 1 |
xTB Model Parameters
Hamiltonian
| Parameter | Value |
|---|---|
| H0-scaling (s, p, d) | 1.850000 2.230000 2.230000 |
| zeta-weighting | 0.500000 |
Dispersion
| Parameter | Value |
|---|---|
| s8 | 2.700000 |
| a1 | 0.520000 |
| a2 | 5.000000 |
| s9 | 5.000000 |
Repulsion
| Parameter | Value |
|---|---|
| kExp | 1.500000 1.000000 |
| rExp | 1.000000 |
Coulomb
| Parameter | Value |
|---|---|
| alpha | 2.000000 |
| third order | shell-resolved |
| anisotropic | true |
| a3 | 3.000000 |
| a5 | 4.000000 |
| cn-shift | 1.200000 |
| cn-exp | 4.000000 |
| max-rad | 5.000000 |
Energy Breakdown
| Energy Component | Value | Units |
|---|---|---|
| Total Energy | -250.5954307123 | Eh |
| SCC Energy | -253.6295533756 | Eh |
| Isotropic ES | 1.379673738 | Eh |
| Anisotropic ES | -0.1106574474 | Eh |
| Anisotropic XC | 0.0811953169 | Eh |
| Dispersion | -0.199950676 | Eh |
| Repulsion Energy | 3.0341226633 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.000872185 | Eh/Bohr |
| HOMO-LUMO Gap | 1.911785 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -36.8768 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -6.705 | -2.887 | 11.554 | 13.667 |
| full | -5.965 | -2.248 | 12.675 | 36.061 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -268.753 | -38.226 | 256.778 | -245.485 | -375.836 | 11.975 |
| q+dip | -286.709 | -36.609 | 240.827 | -250.593 | -382.588 | 45.883 |
| full | -286.524 | -36.857 | 240.678 | -253.714 | -383.496 | 45.846 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 656.246 | s |
| CPU time | 656.139 | s |
| End time | 2026-02-11T14:32:18.450 |
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