GENERAL INFO
| Title: | /AB-DB Polymyxin - Colistin +5 Polymyxin - Colistin +5 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499923 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C52H103N16O13 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| O1 | C41 | 1.227530 |
| O2 | C43 | 1.214915 |
| O3 | C45 | 1.225768 |
| O4 | C54 | 1.233032 |
| O5 | C57 | 1.230318 |
| O6 | C63 | 1.217503 |
| O7 | C71 | 1.423123 |
| O7 | H177 | 0.966093 |
| O8 | C69 | 1.220272 |
| O9 | H182 | 0.965608 |
| O9 | C76 | 1.420943 |
| O10 | C73 | 1.226217 |
| O11 | C75 | 1.224200 |
| O12 | C80 | 1.211402 |
| O13 | C82 | 1.231550 |
| N14 | C36 | 1.459270 |
| N14 | C41 | 1.330399 |
| N14 | H95 | 1.009168 |
| N15 | H97 | 1.009801 |
| N15 | C35 | 1.455246 |
| N15 | C45 | 1.329868 |
| N16 | H106 | 1.009382 |
| N16 | C44 | 1.450291 |
| N16 | C43 | 1.363726 |
| N17 | H117 | 1.023362 |
| N17 | C42 | 1.460027 |
| N17 | C54 | 1.329566 |
| N18 | H125 | 1.007925 |
| N18 | C63 | 1.347734 |
| N18 | C46 | 1.461486 |
| N19 | H131 | 1.008662 |
| N19 | C57 | 1.341085 |
| N19 | C55 | 1.466788 |
| N20 | C73 | 1.336447 |
| N20 | C58 | 1.459856 |
| N20 | H143 | 1.009037 |
| N21 | H144 | 1.010324 |
| N21 | C56 | 1.457994 |
| N21 | C75 | 1.344975 |
| N22 | H146 | 1.010320 |
| N22 | C61 | 1.455365 |
| N22 | C69 | 1.331196 |
| N23 | H154 | 1.007316 |
| N23 | C66 | 1.442019 |
| N23 | C80 | 1.351510 |
| N24 | C72 | 1.451877 |
| N24 | C82 | 1.351921 |
| N24 | H161 | 1.008743 |
| N25 | H165 | 1.062305 |
| N25 | H26 | 1.022739 |
| N25 | H166 | 1.036390 |
| N25 | C62 | 1.474674 |
| N27 | H174 | 1.021567 |
| N27 | H173 | 1.053860 |
| N27 | H28 | 1.052251 |
| N27 | C68 | 1.480873 |
| N29 | H179 | 1.065348 |
| N29 | H178 | 1.038872 |
| N29 | H30 | 1.023846 |
| N29 | C78 | 1.483385 |
| N31 | H32 | 1.058485 |
| N31 | C81 | 1.485880 |
| N31 | H180 | 1.025448 |
| N31 | H181 | 1.026134 |
| N33 | H183 | 1.024814 |
| N33 | H34 | 1.099483 |
| N33 | H184 | 1.023893 |
| N33 | C86 | 1.481425 |
| C35 | H87 | 1.097201 |
| C35 | C37 | 1.533477 |
| C35 | C41 | 1.534227 |
| C36 | H88 | 1.095975 |
| C36 | C43 | 1.535884 |
| C36 | C38 | 1.526457 |
| C37 | H90 | 1.092121 |
| C37 | H89 | 1.091318 |
| C37 | C39 | 1.537374 |
| C38 | H91 | 1.092449 |
| C38 | C40 | 1.543179 |
| C38 | H92 | 1.095274 |
| C39 | H93 | 1.096054 |
| C39 | C48 | 1.526985 |
| C39 | C47 | 1.527748 |
| C40 | H94 | 1.094491 |
| C40 | C51 | 1.526159 |
| C40 | C50 | 1.526605 |
| C42 | C49 | 1.544429 |
| C42 | H96 | 1.093370 |
| C42 | C45 | 1.547284 |
| C44 | H98 | 1.098919 |
| C44 | C57 | 1.517539 |
| C44 | C53 | 1.554979 |
| C46 | H99 | 1.098572 |
| C46 | C52 | 1.529139 |
| C46 | C54 | 1.558384 |
| C47 | H101 | 1.086427 |
| C47 | H100 | 1.088881 |
| C47 | H102 | 1.089065 |
| C48 | H104 | 1.086901 |
| C48 | H105 | 1.086738 |
| C48 | H103 | 1.085648 |
| C49 | H107 | 1.090747 |
| C49 | H108 | 1.091720 |
| C49 | C62 | 1.526954 |
| C50 | H110 | 1.085905 |
| C50 | H111 | 1.088968 |
| C50 | H109 | 1.087653 |
| C51 | H113 | 1.087005 |
| C51 | H114 | 1.085655 |
| C51 | H112 | 1.087719 |
| C52 | H115 | 1.090772 |
| C52 | C58 | 1.532157 |
| C52 | H116 | 1.089663 |
| C53 | H119 | 1.085143 |
| C53 | C68 | 1.521422 |
| C53 | H118 | 1.090792 |
| C55 | C65 | 1.544070 |
| C55 | H120 | 1.096785 |
| C55 | C69 | 1.549003 |
| C56 | C67 | 1.534559 |
| C56 | H121 | 1.101647 |
| C56 | C63 | 1.546510 |
| C58 | H122 | 1.096098 |
| C58 | H123 | 1.092172 |
| C59 | C77 | 1.528672 |
| C59 | C70 | 1.537231 |
| C59 | H124 | 1.096841 |
| C59 | C60 | 1.533408 |
| C60 | H126 | 1.091281 |
| C60 | C64 | 1.529175 |
| C60 | H127 | 1.090530 |
| C61 | C73 | 1.543678 |
| C61 | H128 | 1.096349 |
| C61 | C71 | 1.557526 |
| C62 | H130 | 1.091366 |
| C62 | H129 | 1.090938 |
| C64 | H132 | 1.088932 |
| C64 | H133 | 1.091510 |
| C64 | C74 | 1.550557 |
| C65 | C78 | 1.527719 |
| C65 | H135 | 1.092512 |
| C65 | H134 | 1.090858 |
| C66 | C75 | 1.534962 |
| C66 | C76 | 1.556109 |
| C66 | H136 | 1.095315 |
| C67 | C81 | 1.534523 |
| C67 | H138 | 1.090182 |
| C67 | H137 | 1.090471 |
| C68 | H140 | 1.091079 |
| C68 | H139 | 1.091708 |
| C70 | C83 | 1.525640 |
| C70 | H142 | 1.094283 |
| C70 | H141 | 1.091452 |
| C71 | H145 | 1.097322 |
| C71 | C84 | 1.516929 |
| C72 | H147 | 1.098150 |
| C72 | C79 | 1.543287 |
| C72 | C80 | 1.538375 |
| C74 | C82 | 1.495624 |
| C74 | H148 | 1.089601 |
| C74 | H149 | 1.089116 |
| C76 | C85 | 1.528424 |
| C76 | H150 | 1.097188 |
| C77 | H152 | 1.086460 |
| C77 | H153 | 1.088079 |
| C77 | H151 | 1.085757 |
| C78 | H158 | 1.091707 |
| C78 | H157 | 1.091862 |
| C79 | C86 | 1.529928 |
| C79 | H156 | 1.091478 |
| C79 | H155 | 1.090243 |
| C81 | H159 | 1.089956 |
| C81 | H160 | 1.092739 |
| C83 | H163 | 1.087297 |
| C83 | H164 | 1.089160 |
| C83 | H162 | 1.086124 |
| C84 | H168 | 1.085848 |
| C84 | H169 | 1.088799 |
| C84 | H167 | 1.087310 |
| C85 | H171 | 1.086042 |
| C85 | H170 | 1.087857 |
| C85 | H172 | 1.087734 |
| C86 | H175 | 1.091711 |
| C86 | H176 | 1.091775 |
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 | -261.2817814761 | Eh |
| SCC Energy | -264.3423085623 | Eh |
| Isotropic ES | 1.3593248779 | Eh |
| Anisotropic ES | -0.0921936298 | Eh |
| Anisotropic XC | 0.0886439239 | Eh |
| Dispersion | -0.2126808107 | Eh |
| Repulsion Energy | 3.0605270862 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0003958436 | Eh/Bohr |
| HOMO-LUMO Gap | 2.575976 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.3571 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 0.380 | 12.461 | -3.206 | 12.872 |
| full | 1.476 | 13.449 | -3.675 | 35.636 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -282.596 | 21.770 | -14.106 | 178.809 | 280.471 | 296.701 |
| q+dip | -295.901 | 29.742 | -4.815 | 177.048 | 286.516 | 300.716 |
| full | -296.369 | 30.343 | -4.778 | 177.263 | 289.030 | 301.147 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 440.150 | s |
| CPU time | 439.997 | s |
| End time | 2026-02-09T16:21:32.949 |
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