GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Teicoplanin 0 Lipo-glyco-peptides - Teicoplanin 0 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499835 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C88H97Cl2N9O33 |
| Calculation type: | Geometry optimization |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C83 | 1.720894 |
| Cl2 | C111 | 1.741645 |
| O3 | C50 | 1.423127 |
| O3 | C49 | 1.413419 |
| O4 | C49 | 1.385584 |
| O4 | C56 | 1.425956 |
| O5 | C54 | 1.428343 |
| O5 | C55 | 1.394981 |
| O6 | C47 | 1.405195 |
| O6 | H149 | 0.984313 |
| O7 | H150 | 0.970273 |
| O7 | C48 | 1.402845 |
| O8 | C55 | 1.424498 |
| O8 | C68 | 1.373626 |
| O9 | H154 | 0.970293 |
| O9 | C52 | 1.402473 |
| O10 | C53 | 1.405244 |
| O10 | H155 | 0.967838 |
| O11 | H161 | 0.974694 |
| O11 | C57 | 1.401379 |
| O12 | C69 | 1.404064 |
| O12 | C67 | 1.425447 |
| O13 | C59 | 1.415563 |
| O13 | H175 | 0.967222 |
| O14 | C69 | 1.401870 |
| O14 | C90 | 1.394429 |
| O15 | C82 | 1.382431 |
| O15 | C77 | 1.377859 |
| O16 | C61 | 1.231464 |
| O17 | H188 | 0.969891 |
| O17 | C64 | 1.405718 |
| O18 | H189 | 0.974561 |
| O18 | C65 | 1.404742 |
| O19 | C66 | 1.398967 |
| O19 | H190 | 0.972567 |
| O20 | C62 | 1.219703 |
| O21 | C63 | 1.227868 |
| O22 | C81 | 1.389376 |
| O22 | C108 | 1.400524 |
| O23 | C73 | 1.224656 |
| O24 | C85 | 1.405451 |
| O24 | H200 | 0.967970 |
| O25 | C96 | 1.222428 |
| O26 | C98 | 1.243061 |
| O27 | H204 | 0.980132 |
| O27 | C102 | 1.369531 |
| O28 | H207 | 0.970451 |
| O28 | C103 | 1.352713 |
| O29 | C98 | 1.244769 |
| O30 | C106 | 1.231098 |
| O31 | C117 | 1.225061 |
| O32 | C123 | 1.366891 |
| O32 | C129 | 1.376816 |
| O33 | C124 | 1.350988 |
| O33 | H224 | 0.976997 |
| O34 | C125 | 1.216931 |
| O35 | C132 | 1.350838 |
| O35 | H229 | 0.969895 |
| N36 | H145 | 1.009415 |
| N36 | C46 | 1.452552 |
| N36 | C61 | 1.346631 |
| N37 | C51 | 1.449717 |
| N37 | H151 | 1.007462 |
| N37 | C63 | 1.345561 |
| N38 | C73 | 1.336649 |
| N38 | H156 | 1.011538 |
| N38 | C58 | 1.439948 |
| N39 | C62 | 1.331247 |
| N39 | C76 | 1.442367 |
| N39 | H168 | 1.023373 |
| N40 | H183 | 1.015850 |
| N40 | C96 | 1.341270 |
| N40 | C74 | 1.448297 |
| N41 | C88 | 1.455982 |
| N41 | H196 | 1.022217 |
| N41 | C106 | 1.332613 |
| N42 | C109 | 1.460761 |
| N42 | H209 | 1.009002 |
| N42 | C117 | 1.341330 |
| N43 | C125 | 1.346041 |
| N43 | C114 | 1.449911 |
| N43 | H220 | 1.009738 |
| N44 | H226 | 1.028260 |
| N44 | H45 | 1.028258 |
| N44 | C127 | 1.489701 |
| N44 | H225 | 1.027874 |
| C46 | C47 | 1.539667 |
| C46 | H134 | 1.092788 |
| C46 | C49 | 1.541079 |
| C47 | H135 | 1.101617 |
| C47 | C48 | 1.550821 |
| C48 | H136 | 1.093850 |
| C48 | C50 | 1.538865 |
| C49 | H137 | 1.107330 |
| C50 | C57 | 1.535497 |
| C50 | H138 | 1.100283 |
| C51 | C55 | 1.533129 |
| C51 | H139 | 1.092768 |
| C51 | C52 | 1.544488 |
| C52 | C53 | 1.549128 |
| C52 | H140 | 1.096151 |
| C53 | C54 | 1.538430 |
| C53 | H141 | 1.093679 |
| C54 | H142 | 1.094397 |
| C54 | C59 | 1.542214 |
| C55 | H143 | 1.095556 |
| C56 | H144 | 1.096459 |
| C56 | C60 | 1.506642 |
| C56 | C58 | 1.546765 |
| C57 | H146 | 1.094146 |
| C57 | H147 | 1.097197 |
| C58 | C62 | 1.550353 |
| C58 | H148 | 1.094132 |
| C59 | H152 | 1.095348 |
| C59 | H153 | 1.095450 |
| C60 | C70 | 1.387033 |
| C60 | C71 | 1.388065 |
| C61 | C75 | 1.501798 |
| C63 | C72 | 1.513469 |
| C64 | H157 | 1.100593 |
| C64 | C66 | 1.530820 |
| C64 | C65 | 1.532897 |
| C65 | C67 | 1.536712 |
| C65 | H158 | 1.102728 |
| C66 | H159 | 1.102781 |
| C66 | C69 | 1.536734 |
| C67 | C85 | 1.536717 |
| C67 | H160 | 1.100779 |
| C68 | C77 | 1.403587 |
| C68 | C81 | 1.399264 |
| C69 | H162 | 1.096529 |
| C70 | H163 | 1.077841 |
| C70 | C83 | 1.383547 |
| C71 | C84 | 1.378886 |
| C71 | H164 | 1.078263 |
| C72 | H166 | 1.090549 |
| C72 | H165 | 1.089189 |
| C72 | C78 | 1.537473 |
| C73 | C74 | 1.551149 |
| C74 | H167 | 1.098479 |
| C74 | C86 | 1.509529 |
| C75 | H170 | 1.087469 |
| C75 | H169 | 1.085440 |
| C75 | H171 | 1.085697 |
| C76 | C98 | 1.575731 |
| C76 | H172 | 1.097547 |
| C76 | C79 | 1.500475 |
| C77 | C91 | 1.385297 |
| C78 | H173 | 1.091527 |
| C78 | H174 | 1.090937 |
| C78 | C89 | 1.528725 |
| C79 | C80 | 1.396491 |
| C79 | C97 | 1.386638 |
| C80 | C92 | 1.483098 |
| C80 | C90 | 1.396934 |
| C81 | C93 | 1.392418 |
| C82 | C83 | 1.392585 |
| C82 | C84 | 1.390124 |
| C84 | H176 | 1.078216 |
| C85 | H177 | 1.092423 |
| C85 | H178 | 1.093713 |
| C86 | C94 | 1.391015 |
| C86 | C100 | 1.384620 |
| C87 | C88 | 1.508577 |
| C87 | C91 | 1.382458 |
| C87 | C93 | 1.380601 |
| C88 | H179 | 1.100394 |
| C88 | C96 | 1.547633 |
| C89 | H180 | 1.092283 |
| C89 | H181 | 1.091808 |
| C89 | C95 | 1.535858 |
| C90 | C99 | 1.383194 |
| C91 | H182 | 1.076100 |
| C92 | C94 | 1.383516 |
| C92 | C102 | 1.400213 |
| C93 | H184 | 1.078384 |
| C94 | H185 | 1.081649 |
| C95 | H187 | 1.091676 |
| C95 | C101 | 1.530210 |
| C95 | H186 | 1.091746 |
| C97 | H191 | 1.079968 |
| C97 | C103 | 1.387802 |
| C99 | H192 | 1.076827 |
| C99 | C103 | 1.390391 |
| C100 | H193 | 1.078532 |
| C100 | C104 | 1.382509 |
| C101 | H194 | 1.091824 |
| C101 | H195 | 1.092861 |
| C101 | C105 | 1.526073 |
| C102 | C104 | 1.390938 |
| C104 | H197 | 1.078208 |
| C105 | C107 | 1.528864 |
| C105 | H198 | 1.092560 |
| C105 | H199 | 1.090304 |
| C106 | C109 | 1.526548 |
| C107 | H202 | 1.092075 |
| C107 | H201 | 1.092792 |
| C107 | C110 | 1.526937 |
| C108 | C112 | 1.389236 |
| C108 | C111 | 1.390398 |
| C109 | H203 | 1.095438 |
| C109 | C113 | 1.525730 |
| C110 | H205 | 1.092432 |
| C110 | H206 | 1.091471 |
| C110 | C120 | 1.524243 |
| C111 | C118 | 1.384941 |
| C112 | C119 | 1.377708 |
| C112 | H208 | 1.078991 |
| C113 | C121 | 1.388740 |
| C113 | C122 | 1.384925 |
| C114 | C117 | 1.538211 |
| C114 | H210 | 1.094479 |
| C114 | C115 | 1.543839 |
| C115 | C116 | 1.502814 |
| C115 | H212 | 1.091027 |
| C115 | H211 | 1.088687 |
| C116 | C119 | 1.391065 |
| C116 | C118 | 1.388900 |
| C118 | H213 | 1.077533 |
| C119 | H214 | 1.076993 |
| C120 | H216 | 1.087590 |
| C120 | H217 | 1.087612 |
| C120 | H215 | 1.087430 |
| C121 | H218 | 1.077569 |
| C121 | C123 | 1.389033 |
| C122 | H219 | 1.078083 |
| C122 | C124 | 1.395076 |
| C123 | C126 | 1.386144 |
| C124 | C126 | 1.390799 |
| C125 | C127 | 1.544858 |
| C126 | H221 | 1.077130 |
| C127 | H222 | 1.096628 |
| C127 | C128 | 1.516288 |
| C128 | C131 | 1.389703 |
| C128 | C130 | 1.389202 |
| C129 | C132 | 1.404987 |
| C129 | C130 | 1.385701 |
| C130 | H223 | 1.079779 |
| C131 | C133 | 1.383234 |
| C131 | H227 | 1.076349 |
| C132 | C133 | 1.389000 |
| C133 | H228 | 1.078979 |
MOLECULAR INFO
| Charge: | 0 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb teicoplanin.xyz --opt extreme --cycles 10000 --charge 0 --uhf 1 --alpb water |
| coordinate file | teicoplanin.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 | -407.9405433872 | Eh |
| SCC Energy | -412.4351137758 | Eh |
| Isotropic ES | 1.2768294208 | Eh |
| Anisotropic ES | -0.084049151 | Eh |
| Anisotropic XC | 0.040366485 | Eh |
| Dispersion | -0.3372472321 | Eh |
| Repulsion Energy | 4.4945703885 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0000654237 | Eh/Bohr |
| HOMO-LUMO Gap | 3.175313 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.0896 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -2.408 | 23.767 | 23.260 | 33.342 |
| full | -2.904 | 22.665 | 21.649 | 80.008 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -187.722 | 77.107 | 383.611 | 130.632 | 222.865 | -195.888 |
| q+dip | -171.525 | 68.694 | 382.414 | 149.856 | 230.329 | -210.888 |
| full | -174.313 | 71.029 | 382.676 | 147.669 | 230.876 | -208.363 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 562.415 | s |
| CPU time | 562.301 | s |
| End time | 2026-03-06T11:41:38.255 |
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