GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Bacitracin 0 Cyclic-polypeptides - Bacitracin 0 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500716 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H103N17O16S |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| S1 | C70 | 1.770387 |
| S1 | C72 | 1.826268 |
| O2 | C45 | 1.238785 |
| O3 | C49 | 1.243366 |
| O4 | C53 | 1.215675 |
| O5 | C54 | 1.220677 |
| O6 | C57 | 1.220919 |
| O7 | C62 | 1.229763 |
| O8 | C71 | 1.207157 |
| O9 | C80 | 1.217464 |
| O10 | C86 | 1.241829 |
| O11 | C85 | 1.222929 |
| O12 | C86 | 1.256690 |
| O13 | C88 | 1.238543 |
| O14 | C93 | 1.222455 |
| O15 | C98 | 1.249222 |
| O16 | C101 | 1.219763 |
| O17 | C101 | 1.270532 |
| N18 | C39 | 1.458369 |
| N18 | H113 | 1.039971 |
| N18 | C45 | 1.325598 |
| N19 | H114 | 1.026069 |
| N19 | C54 | 1.333268 |
| N19 | C37 | 1.443246 |
| N20 | H126 | 1.024489 |
| N20 | C40 | 1.448328 |
| N20 | C53 | 1.337920 |
| N21 | C49 | 1.319615 |
| N21 | H127 | 1.049511 |
| N21 | C43 | 1.440111 |
| N22 | H138 | 1.009284 |
| N22 | C46 | 1.454531 |
| N22 | C62 | 1.331471 |
| N23 | C71 | 1.350231 |
| N23 | H148 | 1.011916 |
| N23 | C51 | 1.448085 |
| N24 | H149 | 1.010190 |
| N24 | C57 | 1.336458 |
| N24 | C67 | 1.453346 |
| N25 | C70 | 1.259285 |
| N25 | C66 | 1.429265 |
| N26 | H174 | 1.013956 |
| N26 | C85 | 1.334151 |
| N26 | C68 | 1.448185 |
| N27 | H177 | 1.122960 |
| N27 | C65 | 1.476840 |
| N27 | H28 | 1.037913 |
| N27 | H176 | 1.020270 |
| N29 | C80 | 1.344751 |
| N29 | H178 | 1.010919 |
| N29 | C81 | 1.444489 |
| N30 | C75 | 1.478472 |
| N30 | H185 | 1.082453 |
| N30 | H186 | 1.061195 |
| N30 | H31 | 1.018386 |
| N32 | C84 | 1.449832 |
| N32 | H188 | 1.019611 |
| N32 | C93 | 1.342822 |
| N33 | C88 | 1.314006 |
| N33 | H191 | 1.103879 |
| N33 | C89 | 1.450299 |
| N34 | H199 | 1.006666 |
| N34 | C94 | 1.370618 |
| N34 | C102 | 1.349011 |
| N35 | C102 | 1.306405 |
| N35 | C100 | 1.364195 |
| N36 | H202 | 1.008646 |
| N36 | H203 | 1.052047 |
| N36 | C98 | 1.315925 |
| C37 | C45 | 1.532156 |
| C37 | C38 | 1.545911 |
| C37 | H103 | 1.096307 |
| C38 | C48 | 1.526381 |
| C38 | H104 | 1.094320 |
| C38 | C44 | 1.532309 |
| C39 | C49 | 1.521212 |
| C39 | C42 | 1.529535 |
| C39 | H105 | 1.089971 |
| C40 | C41 | 1.541476 |
| C40 | H106 | 1.099240 |
| C40 | C57 | 1.538440 |
| C41 | C52 | 1.537978 |
| C41 | C58 | 1.528524 |
| C41 | H107 | 1.093950 |
| C42 | H109 | 1.090574 |
| C42 | H108 | 1.090873 |
| C42 | C47 | 1.526856 |
| C43 | C50 | 1.531892 |
| C43 | H110 | 1.098170 |
| C43 | C53 | 1.544529 |
| C44 | H112 | 1.091204 |
| C44 | H111 | 1.093461 |
| C44 | C63 | 1.526448 |
| C46 | H115 | 1.094303 |
| C46 | C60 | 1.531165 |
| C46 | C54 | 1.545142 |
| C47 | H116 | 1.091185 |
| C47 | C56 | 1.532951 |
| C47 | H117 | 1.089727 |
| C48 | H118 | 1.085306 |
| C48 | H120 | 1.086624 |
| C48 | H119 | 1.088546 |
| C50 | H121 | 1.091166 |
| C50 | H122 | 1.090019 |
| C50 | C61 | 1.528253 |
| C51 | H123 | 1.095315 |
| C51 | C62 | 1.527656 |
| C51 | C55 | 1.540202 |
| C52 | H125 | 1.092078 |
| C52 | H124 | 1.090585 |
| C52 | C69 | 1.525577 |
| C55 | C59 | 1.534040 |
| C55 | H129 | 1.091549 |
| C55 | H128 | 1.093182 |
| C56 | H130 | 1.090694 |
| C56 | C68 | 1.530376 |
| C56 | H131 | 1.091397 |
| C58 | H133 | 1.085510 |
| C58 | H132 | 1.087804 |
| C58 | H134 | 1.087960 |
| C59 | H135 | 1.096976 |
| C59 | C78 | 1.526622 |
| C59 | C77 | 1.526848 |
| C60 | H137 | 1.093186 |
| C60 | H136 | 1.093234 |
| C60 | C73 | 1.532690 |
| C61 | H140 | 1.090338 |
| C61 | C75 | 1.531127 |
| C61 | H139 | 1.090215 |
| C63 | H141 | 1.087225 |
| C63 | H143 | 1.086646 |
| C63 | H142 | 1.086798 |
| C64 | C65 | 1.544776 |
| C64 | C79 | 1.528540 |
| C64 | H144 | 1.094857 |
| C64 | C74 | 1.533414 |
| C65 | C70 | 1.495814 |
| C65 | H145 | 1.095597 |
| C66 | H146 | 1.093094 |
| C66 | C72 | 1.545817 |
| C66 | C71 | 1.547755 |
| C67 | C80 | 1.531556 |
| C67 | H147 | 1.094526 |
| C67 | C76 | 1.528029 |
| C68 | H151 | 1.093381 |
| C68 | H150 | 1.093202 |
| C69 | H152 | 1.086472 |
| C69 | H154 | 1.088484 |
| C69 | H153 | 1.088855 |
| C72 | H156 | 1.089772 |
| C72 | H155 | 1.088064 |
| C73 | H158 | 1.089253 |
| C73 | H157 | 1.090119 |
| C73 | C86 | 1.538004 |
| C74 | H159 | 1.091361 |
| C74 | C82 | 1.525904 |
| C74 | H160 | 1.091920 |
| C75 | H161 | 1.092232 |
| C75 | H162 | 1.092438 |
| C76 | H164 | 1.090076 |
| C76 | H163 | 1.088681 |
| C76 | C83 | 1.500063 |
| C77 | H166 | 1.087604 |
| C77 | H167 | 1.087576 |
| C77 | H165 | 1.087103 |
| C78 | H170 | 1.087111 |
| C78 | H169 | 1.087348 |
| C78 | H168 | 1.087972 |
| C79 | H171 | 1.086305 |
| C79 | H172 | 1.086525 |
| C79 | H173 | 1.087455 |
| C81 | C88 | 1.546724 |
| C81 | H175 | 1.096202 |
| C81 | C87 | 1.550708 |
| C82 | H179 | 1.088195 |
| C82 | H181 | 1.087378 |
| C82 | H180 | 1.088445 |
| C83 | C92 | 1.390956 |
| C83 | C91 | 1.389724 |
| C84 | C85 | 1.541192 |
| C84 | H182 | 1.100311 |
| C84 | C90 | 1.542025 |
| C87 | H184 | 1.091539 |
| C87 | C94 | 1.486643 |
| C87 | H183 | 1.096794 |
| C89 | C93 | 1.538314 |
| C89 | C95 | 1.532163 |
| C89 | H187 | 1.104467 |
| C90 | H190 | 1.093427 |
| C90 | H189 | 1.094018 |
| C90 | C98 | 1.503352 |
| C91 | C96 | 1.383041 |
| C91 | H192 | 1.079568 |
| C92 | H193 | 1.081781 |
| C92 | C97 | 1.384346 |
| C94 | C100 | 1.368036 |
| C95 | H195 | 1.092257 |
| C95 | H194 | 1.089278 |
| C95 | C101 | 1.570515 |
| C96 | H196 | 1.080677 |
| C96 | C99 | 1.385472 |
| C97 | H197 | 1.080804 |
| C97 | C99 | 1.383721 |
| C99 | H198 | 1.080815 |
| C100 | H200 | 1.070089 |
| C102 | H201 | 1.070604 |
MOLECULAR INFO
| Charge: | 0 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge 0 --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 | -312.2326919424 | Eh |
| SCC Energy | -315.9492180184 | Eh |
| Isotropic ES | 0.722787549 | Eh |
| Anisotropic ES | -0.0457666323 | Eh |
| Anisotropic XC | 0.1001740499 | Eh |
| Dispersion | -0.2906630412 | Eh |
| Repulsion Energy | 3.716526076 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0002034163 | Eh/Bohr |
| HOMO-LUMO Gap | 0.490218 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -20.7573 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -6.961 | -6.336 | -2.973 | 9.871 |
| full | -5.972 | -5.861 | -2.591 | 22.264 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 109.563 | 39.057 | -142.059 | 34.738 | 30.264 | 32.496 |
| q+dip | 101.779 | 35.011 | -155.220 | 48.417 | 27.053 | 53.441 |
| full | 100.726 | 36.106 | -155.373 | 47.409 | 26.845 | 54.648 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 2864.698 | s |
| CPU time | 1636.146 | s |
| End time | 2026-03-05T13:19:54.477 |
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