GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Bacitracin 0 Cyclic-polypeptides - Bacitracin 0 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500666 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H103N17O16S |
| Calculation type: | Geometry optimization |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| S1 | C72 | 1.817917 |
| S1 | C70 | 1.771074 |
| O2 | C45 | 1.227058 |
| O3 | C49 | 1.228282 |
| O4 | C53 | 1.224657 |
| O5 | C54 | 1.224387 |
| O6 | C57 | 1.223915 |
| O7 | C62 | 1.226896 |
| O8 | C71 | 1.222229 |
| O9 | C80 | 1.224858 |
| O10 | C86 | 1.250865 |
| O11 | C85 | 1.229842 |
| O12 | C86 | 1.249506 |
| O13 | C88 | 1.223594 |
| O14 | C93 | 1.228963 |
| O15 | C98 | 1.225929 |
| O16 | C101 | 1.239399 |
| O17 | C101 | 1.258906 |
| N18 | H113 | 1.013330 |
| N18 | C39 | 1.455199 |
| N18 | C45 | 1.337489 |
| N19 | C37 | 1.451394 |
| N19 | C54 | 1.342053 |
| N19 | H114 | 1.008298 |
| N20 | H126 | 1.008180 |
| N20 | C53 | 1.343077 |
| N20 | C40 | 1.440979 |
| N21 | H127 | 1.015859 |
| N21 | C49 | 1.338076 |
| N21 | C43 | 1.445200 |
| N22 | H138 | 1.009860 |
| N22 | C46 | 1.459893 |
| N22 | C62 | 1.333373 |
| N23 | C51 | 1.441830 |
| N23 | C71 | 1.336267 |
| N23 | H148 | 1.012194 |
| N24 | C57 | 1.344105 |
| N24 | H149 | 1.013193 |
| N24 | C67 | 1.445244 |
| N25 | C66 | 1.426959 |
| N25 | C70 | 1.261899 |
| N26 | H174 | 1.016006 |
| N26 | C68 | 1.453162 |
| N26 | C85 | 1.325847 |
| N27 | C65 | 1.481951 |
| N27 | H176 | 1.025963 |
| N27 | H28 | 1.039742 |
| N27 | H177 | 1.025459 |
| N29 | H178 | 1.007335 |
| N29 | C80 | 1.340716 |
| N29 | C81 | 1.455551 |
| N30 | C75 | 1.481500 |
| N30 | H31 | 1.025024 |
| N30 | H186 | 1.037729 |
| N30 | H185 | 1.023618 |
| N32 | C93 | 1.332838 |
| N32 | C84 | 1.450309 |
| N32 | H188 | 1.014530 |
| N33 | C88 | 1.336532 |
| N33 | C89 | 1.452299 |
| N33 | H191 | 1.032628 |
| N34 | C94 | 1.369856 |
| N34 | H199 | 1.007459 |
| N34 | C102 | 1.351321 |
| N35 | C100 | 1.361701 |
| N35 | C102 | 1.306764 |
| N36 | H203 | 1.007263 |
| N36 | C98 | 1.339672 |
| N36 | H202 | 1.034196 |
| C37 | H103 | 1.097606 |
| C37 | C45 | 1.526359 |
| C37 | C38 | 1.542263 |
| C38 | H104 | 1.095458 |
| C38 | C48 | 1.528007 |
| C38 | C44 | 1.537082 |
| C39 | C42 | 1.544075 |
| C39 | H105 | 1.096247 |
| C39 | C49 | 1.532058 |
| C40 | H106 | 1.099574 |
| C40 | C41 | 1.547093 |
| C40 | C57 | 1.525942 |
| C41 | H107 | 1.094512 |
| C41 | C58 | 1.527127 |
| C41 | C52 | 1.533491 |
| C42 | H109 | 1.088285 |
| C42 | H108 | 1.090929 |
| C42 | C47 | 1.534661 |
| C43 | C53 | 1.524460 |
| C43 | H110 | 1.094212 |
| C43 | C50 | 1.548543 |
| C44 | H112 | 1.090156 |
| C44 | H111 | 1.090476 |
| C44 | C63 | 1.527576 |
| C46 | H115 | 1.092942 |
| C46 | C60 | 1.527088 |
| C46 | C54 | 1.540394 |
| C47 | H117 | 1.090697 |
| C47 | H116 | 1.090333 |
| C47 | C56 | 1.534723 |
| C48 | H120 | 1.086596 |
| C48 | H118 | 1.085884 |
| C48 | H119 | 1.086491 |
| C50 | C61 | 1.526105 |
| C50 | H122 | 1.089976 |
| C50 | H121 | 1.091782 |
| C51 | C62 | 1.533924 |
| C51 | C55 | 1.538650 |
| C51 | H123 | 1.093498 |
| C52 | C69 | 1.524146 |
| C52 | H125 | 1.091033 |
| C52 | H124 | 1.090892 |
| C55 | C59 | 1.533081 |
| C55 | H128 | 1.092349 |
| C55 | H129 | 1.091402 |
| C56 | C68 | 1.525580 |
| C56 | H131 | 1.088485 |
| C56 | H130 | 1.087125 |
| C58 | H132 | 1.085877 |
| C58 | H133 | 1.087156 |
| C58 | H134 | 1.087385 |
| C59 | C78 | 1.527123 |
| C59 | H135 | 1.095769 |
| C59 | C77 | 1.528063 |
| C60 | H136 | 1.092251 |
| C60 | H137 | 1.093286 |
| C60 | C73 | 1.525593 |
| C61 | H139 | 1.088773 |
| C61 | H140 | 1.089865 |
| C61 | C75 | 1.526326 |
| C63 | H143 | 1.087427 |
| C63 | H142 | 1.087044 |
| C63 | H141 | 1.085453 |
| C64 | C65 | 1.549123 |
| C64 | H144 | 1.093795 |
| C64 | C74 | 1.533183 |
| C64 | C79 | 1.528904 |
| C65 | C70 | 1.494439 |
| C65 | H145 | 1.095176 |
| C66 | C71 | 1.544459 |
| C66 | H146 | 1.092396 |
| C66 | C72 | 1.548662 |
| C67 | H147 | 1.094809 |
| C67 | C80 | 1.523821 |
| C67 | C76 | 1.543469 |
| C68 | H150 | 1.093778 |
| C68 | H151 | 1.093467 |
| C69 | H152 | 1.089087 |
| C69 | H153 | 1.088203 |
| C69 | H154 | 1.087271 |
| C72 | H155 | 1.087844 |
| C72 | H156 | 1.089927 |
| C73 | C86 | 1.536081 |
| C73 | H158 | 1.091080 |
| C73 | H157 | 1.093785 |
| C74 | H160 | 1.091438 |
| C74 | H159 | 1.091341 |
| C74 | C82 | 1.526840 |
| C75 | H161 | 1.089508 |
| C75 | H162 | 1.089342 |
| C76 | H164 | 1.092719 |
| C76 | H163 | 1.093541 |
| C76 | C83 | 1.499022 |
| C77 | H165 | 1.086859 |
| C77 | H167 | 1.086731 |
| C77 | H166 | 1.087010 |
| C78 | H169 | 1.087496 |
| C78 | H170 | 1.087507 |
| C78 | H168 | 1.087704 |
| C79 | H173 | 1.087079 |
| C79 | H171 | 1.086099 |
| C79 | H172 | 1.086191 |
| C81 | C88 | 1.539025 |
| C81 | H175 | 1.092307 |
| C81 | C87 | 1.538669 |
| C82 | H179 | 1.086961 |
| C82 | H181 | 1.087987 |
| C82 | H180 | 1.087078 |
| C83 | C92 | 1.389217 |
| C83 | C91 | 1.388773 |
| C84 | C90 | 1.536884 |
| C84 | C85 | 1.535024 |
| C84 | H182 | 1.100644 |
| C87 | C94 | 1.485304 |
| C87 | H184 | 1.090275 |
| C87 | H183 | 1.090812 |
| C89 | C93 | 1.537464 |
| C89 | C95 | 1.524750 |
| C89 | H187 | 1.096305 |
| C90 | C98 | 1.527009 |
| C90 | H190 | 1.090499 |
| C90 | H189 | 1.091581 |
| C91 | H192 | 1.080432 |
| C91 | C96 | 1.382816 |
| C92 | H193 | 1.083017 |
| C92 | C97 | 1.383349 |
| C94 | C100 | 1.369873 |
| C95 | H195 | 1.091308 |
| C95 | C101 | 1.558613 |
| C95 | H194 | 1.089665 |
| C96 | H196 | 1.079086 |
| C96 | C99 | 1.384713 |
| C97 | C99 | 1.383370 |
| C97 | H197 | 1.080555 |
| C99 | H198 | 1.078933 |
| C100 | H200 | 1.071874 |
| C102 | H201 | 1.070305 |
MOLECULAR INFO
| Charge: | 0 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb bacitracin.xyz --opt extreme --cycles 10000 --charge 0 --uhf 1 --alpb water |
| coordinate file | bacitracin.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 | -312.3694101928 | Eh |
| SCC Energy | -316.1179295684 | Eh |
| Isotropic ES | 1.1395603763 | Eh |
| Anisotropic ES | -0.1116048803 | Eh |
| Anisotropic XC | 0.1068182404 | Eh |
| Dispersion | -0.275092546 | Eh |
| Repulsion Energy | 3.7485193757 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0000208726 | Eh/Bohr |
| HOMO-LUMO Gap | 2.966711 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -20.1502 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -21.753 | -21.109 | -22.542 | 37.775 |
| full | -20.265 | -19.262 | -22.596 | 91.371 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 138.726 | 250.333 | -273.650 | 260.322 | 76.019 | 134.924 |
| q+dip | 136.764 | 229.223 | -289.400 | 292.738 | 59.419 | 152.636 |
| full | 139.840 | 231.936 | -291.595 | 291.248 | 59.927 | 151.756 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1036.294 | s |
| CPU time | 577.629 | s |
| End time | 2026-03-05T12:28:32.675 |
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