GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Gausemycin A -1 Lipo-glyco-peptides - Gausemycin A -1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500538 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C84H115ClN17O28 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C111 | 1.725278 |
| O2 | C52 | 1.226703 |
| O3 | C53 | 1.215039 |
| O4 | C59 | 1.235910 |
| O5 | C61 | 1.208953 |
| O6 | C62 | 1.223665 |
| O7 | C69 | 1.221500 |
| O8 | C81 | 1.393732 |
| O8 | C85 | 1.424286 |
| O9 | C81 | 1.410708 |
| O9 | C88 | 1.390543 |
| O10 | C74 | 1.230916 |
| O11 | H194 | 0.963242 |
| O11 | C77 | 1.440036 |
| O12 | C75 | 1.231409 |
| O13 | C78 | 1.397798 |
| O13 | H196 | 0.968938 |
| O14 | C80 | 1.399506 |
| O14 | H199 | 0.981063 |
| O15 | H202 | 0.969030 |
| O15 | C82 | 1.405366 |
| O16 | C79 | 1.213983 |
| O17 | C94 | 1.215330 |
| O18 | C95 | 1.204547 |
| O19 | C99 | 1.408748 |
| O19 | H217 | 0.964454 |
| O20 | C100 | 1.238173 |
| O21 | C101 | 1.228338 |
| O22 | C100 | 1.251459 |
| O23 | C101 | 1.228268 |
| O24 | C103 | 1.210371 |
| O25 | C106 | 1.226096 |
| O26 | C112 | 1.219318 |
| O27 | H231 | 0.968354 |
| O27 | C114 | 1.411487 |
| O28 | C118 | 1.216761 |
| O29 | C124 | 1.223990 |
| N30 | C48 | 1.447778 |
| N30 | C53 | 1.342803 |
| N30 | C51 | 1.448566 |
| N31 | H141 | 1.007299 |
| N31 | C54 | 1.449122 |
| N31 | C52 | 1.336904 |
| N32 | C61 | 1.350464 |
| N32 | H149 | 1.007051 |
| N32 | C55 | 1.458460 |
| N33 | C62 | 1.335153 |
| N33 | C56 | 1.448940 |
| N33 | H150 | 1.053289 |
| N34 | H152 | 1.022515 |
| N34 | C59 | 1.326521 |
| N34 | C60 | 1.455288 |
| N35 | H162 | 1.012457 |
| N35 | C63 | 1.445327 |
| N35 | C74 | 1.331766 |
| N36 | C79 | 1.340875 |
| N36 | C64 | 1.444099 |
| N36 | H163 | 1.017608 |
| N37 | C76 | 1.463949 |
| N37 | H171 | 1.015605 |
| N37 | C69 | 1.338457 |
| N38 | C73 | 1.446737 |
| N38 | C95 | 1.351253 |
| N38 | H180 | 1.008268 |
| N39 | C93 | 1.455396 |
| N39 | C103 | 1.350786 |
| N39 | H198 | 1.009962 |
| N40 | C90 | 1.446597 |
| N40 | H200 | 1.013406 |
| N40 | C106 | 1.335445 |
| N41 | H201 | 1.018064 |
| N41 | C94 | 1.342790 |
| N41 | C104 | 1.441813 |
| N42 | H212 | 1.004451 |
| N42 | H211 | 1.011503 |
| N42 | C97 | 1.345810 |
| N43 | C109 | 1.446185 |
| N43 | C112 | 1.343833 |
| N43 | H215 | 1.011240 |
| N44 | H216 | 1.008013 |
| N44 | C118 | 1.349689 |
| N44 | C102 | 1.453780 |
| N45 | H229 | 1.043334 |
| N45 | H46 | 1.026716 |
| N45 | C117 | 1.469288 |
| N45 | H230 | 1.069120 |
| N47 | H234 | 1.011461 |
| N47 | C123 | 1.443809 |
| N47 | C124 | 1.355897 |
| C48 | H132 | 1.092988 |
| C48 | C52 | 1.519840 |
| C48 | C49 | 1.530714 |
| C49 | H134 | 1.089223 |
| C49 | C50 | 1.530353 |
| C49 | H133 | 1.089746 |
| C50 | C51 | 1.537682 |
| C50 | H135 | 1.086496 |
| C50 | H136 | 1.086722 |
| C51 | H138 | 1.095957 |
| C51 | H137 | 1.089228 |
| C53 | C55 | 1.543049 |
| C54 | C57 | 1.528480 |
| C54 | H139 | 1.094934 |
| C54 | C56 | 1.540541 |
| C55 | C58 | 1.525446 |
| C55 | H140 | 1.098073 |
| C56 | H142 | 1.098161 |
| C56 | C59 | 1.533859 |
| C57 | H145 | 1.085789 |
| C57 | H143 | 1.087250 |
| C57 | H144 | 1.087349 |
| C58 | H146 | 1.085644 |
| C58 | H148 | 1.088341 |
| C58 | H147 | 1.086535 |
| C60 | H151 | 1.095936 |
| C60 | C65 | 1.524423 |
| C60 | C69 | 1.543545 |
| C61 | C64 | 1.541318 |
| C62 | C63 | 1.540126 |
| C63 | C67 | 1.544976 |
| C63 | H153 | 1.099080 |
| C64 | H154 | 1.098367 |
| C64 | C68 | 1.542023 |
| C65 | H155 | 1.091749 |
| C65 | H156 | 1.091509 |
| C65 | C66 | 1.530523 |
| C66 | C70 | 1.527113 |
| C66 | C71 | 1.527222 |
| C66 | H157 | 1.093977 |
| C67 | H158 | 1.092996 |
| C67 | C72 | 1.506601 |
| C67 | H159 | 1.090601 |
| C68 | H160 | 1.088832 |
| C68 | H161 | 1.092829 |
| C68 | C75 | 1.526504 |
| C70 | H165 | 1.087924 |
| C70 | H164 | 1.086920 |
| C70 | H166 | 1.088316 |
| C71 | H167 | 1.088271 |
| C71 | H169 | 1.088249 |
| C71 | H168 | 1.087065 |
| C72 | C83 | 1.387724 |
| C72 | C84 | 1.389466 |
| C73 | C77 | 1.532772 |
| C73 | H170 | 1.099155 |
| C73 | C74 | 1.528496 |
| C75 | C87 | 1.450745 |
| C76 | C94 | 1.537103 |
| C76 | H172 | 1.095188 |
| C76 | C86 | 1.531841 |
| C77 | H173 | 1.100084 |
| C77 | C89 | 1.513673 |
| C78 | H174 | 1.096289 |
| C78 | C81 | 1.558364 |
| C78 | C80 | 1.551922 |
| C79 | C90 | 1.536640 |
| C80 | C82 | 1.541744 |
| C80 | H175 | 1.103488 |
| C81 | H176 | 1.096121 |
| C82 | H177 | 1.094321 |
| C82 | C85 | 1.539087 |
| C83 | H178 | 1.079558 |
| C83 | C91 | 1.381655 |
| C84 | C92 | 1.382386 |
| C84 | H179 | 1.079765 |
| C85 | H182 | 1.098510 |
| C85 | H181 | 1.090625 |
| C86 | H183 | 1.088377 |
| C86 | C100 | 1.543338 |
| C86 | H184 | 1.089645 |
| C87 | C98 | 1.403213 |
| C87 | C97 | 1.425217 |
| C88 | C92 | 1.385934 |
| C88 | C91 | 1.388279 |
| C89 | H185 | 1.093970 |
| C89 | H186 | 1.090458 |
| C89 | C101 | 1.615809 |
| C90 | H190 | 1.089270 |
| C90 | H191 | 1.094314 |
| C91 | H188 | 1.078993 |
| C92 | H189 | 1.078881 |
| C93 | C95 | 1.539579 |
| C93 | H187 | 1.095925 |
| C93 | C96 | 1.531649 |
| C96 | H192 | 1.091975 |
| C96 | H193 | 1.094212 |
| C96 | C99 | 1.544442 |
| C97 | C105 | 1.403360 |
| C98 | H197 | 1.078386 |
| C98 | C107 | 1.373049 |
| C99 | H195 | 1.094543 |
| C99 | C108 | 1.514299 |
| C102 | C103 | 1.533825 |
| C102 | H203 | 1.099435 |
| C102 | C110 | 1.540734 |
| C104 | H204 | 1.093604 |
| C104 | H205 | 1.094236 |
| C104 | C112 | 1.532383 |
| C105 | C111 | 1.372902 |
| C105 | H206 | 1.079389 |
| C106 | C109 | 1.518285 |
| C107 | C111 | 1.392782 |
| C107 | H207 | 1.077894 |
| C108 | C115 | 1.389646 |
| C108 | C116 | 1.390648 |
| C109 | H210 | 1.099970 |
| C109 | C114 | 1.541166 |
| C110 | H209 | 1.090876 |
| C110 | H208 | 1.091501 |
| C110 | C113 | 1.526251 |
| C113 | H213 | 1.092494 |
| C113 | H214 | 1.090152 |
| C113 | C117 | 1.528228 |
| C114 | H219 | 1.095671 |
| C114 | H218 | 1.091084 |
| C115 | C119 | 1.385060 |
| C115 | H220 | 1.084136 |
| C116 | C120 | 1.383435 |
| C116 | H221 | 1.083410 |
| C117 | H222 | 1.092237 |
| C117 | H223 | 1.090889 |
| C118 | C121 | 1.520047 |
| C119 | C122 | 1.384573 |
| C119 | H224 | 1.079889 |
| C120 | C122 | 1.384461 |
| C120 | H225 | 1.081558 |
| C121 | H226 | 1.091906 |
| C121 | C123 | 1.534318 |
| C121 | H227 | 1.089353 |
| C122 | H228 | 1.081243 |
| C123 | H232 | 1.097124 |
| C123 | H233 | 1.093906 |
| C124 | C125 | 1.474235 |
| C125 | H235 | 1.082121 |
| C125 | C126 | 1.344459 |
| C126 | H236 | 1.082353 |
| C126 | C127 | 1.439757 |
| C127 | H237 | 1.080092 |
| C127 | C128 | 1.337237 |
| C128 | H238 | 1.083168 |
| C128 | C129 | 1.496111 |
| C129 | C131 | 1.531442 |
| C129 | C130 | 1.531315 |
| C129 | H239 | 1.092575 |
| C130 | H242 | 1.088111 |
| C130 | H240 | 1.088325 |
| C130 | H241 | 1.088054 |
| C131 | H244 | 1.088204 |
| C131 | H245 | 1.086611 |
| C131 | H243 | 1.089015 |
MOLECULAR INFO
| Charge: | -1 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge -1 --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 | -407.2788282498 | Eh |
| SCC Energy | -411.9461342818 | Eh |
| Isotropic ES | 1.0295874075 | Eh |
| Anisotropic ES | -0.0301892365 | Eh |
| Anisotropic XC | 0.0836004031 | Eh |
| Dispersion | -0.3551458684 | Eh |
| Repulsion Energy | 4.6673060319 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0004664999 | Eh/Bohr |
| HOMO-LUMO Gap | 0.156898 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -27.6225 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -4.909 | -5.206 | -9.140 | 11.608 |
| full | -3.876 | -5.286 | -9.687 | 29.728 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 85.367 | -102.144 | -117.283 | -72.962 | -155.158 | 31.915 |
| q+dip | 95.908 | -94.393 | -124.596 | -64.331 | -169.248 | 28.688 |
| full | 97.503 | -94.877 | -126.951 | -62.163 | -171.145 | 29.447 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1417.747 | s |
| CPU time | 1417.298 | s |
| End time | 2026-02-06T15:44:31.719 |
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