GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Chloroeremomycin +2 Lipo-glyco-peptides - Chloroeremomycin +2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500270 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C73H90Cl2N10O26 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C78 | 1.720443 |
| Cl2 | C95 | 1.727800 |
| O3 | C46 | 1.426200 |
| O3 | C45 | 1.383697 |
| O4 | C45 | 1.429981 |
| O4 | C47 | 1.402740 |
| O5 | C53 | 1.426646 |
| O5 | C52 | 1.387075 |
| O6 | H138 | 0.964267 |
| O6 | C43 | 1.399928 |
| O7 | C57 | 1.418848 |
| O7 | C58 | 1.406969 |
| O8 | C52 | 1.427408 |
| O8 | C64 | 1.393423 |
| O9 | C48 | 1.417941 |
| O9 | H149 | 0.972684 |
| O10 | C62 | 1.433251 |
| O10 | C58 | 1.405280 |
| O11 | H150 | 0.964375 |
| O11 | C51 | 1.401301 |
| O12 | C54 | 1.416721 |
| O12 | H152 | 0.962496 |
| O13 | C60 | 1.397116 |
| O13 | H154 | 0.968129 |
| O14 | C66 | 1.382850 |
| O14 | C74 | 1.398064 |
| O15 | C67 | 1.374192 |
| O15 | C84 | 1.383115 |
| O16 | C68 | 1.213634 |
| O17 | C76 | 1.219806 |
| O18 | C81 | 1.216826 |
| O19 | C89 | 1.215787 |
| O20 | C89 | 1.266662 |
| O21 | C90 | 1.215816 |
| O22 | C93 | 1.354609 |
| O22 | H182 | 0.967749 |
| O23 | H183 | 0.966545 |
| O23 | C97 | 1.362416 |
| O24 | H187 | 0.962966 |
| O24 | C99 | 1.416381 |
| O25 | C101 | 1.352214 |
| O25 | H188 | 0.965188 |
| O26 | C106 | 1.217288 |
| O27 | C108 | 1.223500 |
| O28 | C109 | 1.229029 |
| N29 | H30 | 1.063992 |
| N29 | C42 | 1.505704 |
| N29 | H129 | 1.042667 |
| N29 | H130 | 1.021348 |
| N31 | H144 | 1.040058 |
| N31 | H145 | 1.028448 |
| N31 | H32 | 1.023432 |
| N31 | C50 | 1.510336 |
| N33 | C76 | 1.337103 |
| N33 | H155 | 1.037154 |
| N33 | C63 | 1.450378 |
| N34 | H163 | 1.011613 |
| N34 | C68 | 1.345560 |
| N34 | C80 | 1.450218 |
| N35 | H165 | 1.029632 |
| N35 | C81 | 1.333944 |
| N35 | C77 | 1.445484 |
| N36 | C75 | 1.444863 |
| N36 | H166 | 1.016980 |
| N36 | C90 | 1.332581 |
| N37 | H179 | 1.016481 |
| N37 | C106 | 1.333320 |
| N37 | C91 | 1.442704 |
| N38 | C100 | 1.452242 |
| N38 | C109 | 1.313702 |
| N38 | H181 | 1.020755 |
| N39 | H190 | 1.025228 |
| N39 | C107 | 1.480772 |
| N39 | C114 | 1.465233 |
| N39 | H40 | 1.097924 |
| N41 | H191 | 1.007623 |
| N41 | C108 | 1.337342 |
| N41 | H192 | 1.005035 |
| C42 | C49 | 1.524414 |
| C42 | C44 | 1.533938 |
| C42 | C43 | 1.565722 |
| C43 | C46 | 1.539325 |
| C43 | H115 | 1.094361 |
| C44 | H116 | 1.089423 |
| C44 | C45 | 1.531902 |
| C44 | H117 | 1.089151 |
| C45 | H118 | 1.096447 |
| C46 | C56 | 1.523266 |
| C46 | H119 | 1.104663 |
| C47 | C48 | 1.544575 |
| C47 | C52 | 1.533584 |
| C47 | H120 | 1.097250 |
| C48 | H121 | 1.094029 |
| C48 | C51 | 1.540894 |
| C49 | H123 | 1.086666 |
| C49 | H122 | 1.087832 |
| C49 | H124 | 1.087569 |
| C50 | C54 | 1.547205 |
| C50 | C59 | 1.521447 |
| C50 | C55 | 1.530985 |
| C51 | H125 | 1.102079 |
| C51 | C53 | 1.541993 |
| C52 | H126 | 1.098979 |
| C53 | H127 | 1.099580 |
| C53 | C60 | 1.541455 |
| C54 | C57 | 1.542943 |
| C54 | H128 | 1.095857 |
| C55 | H131 | 1.088084 |
| C55 | C58 | 1.535378 |
| C55 | H132 | 1.089638 |
| C56 | H134 | 1.085121 |
| C56 | H135 | 1.085964 |
| C56 | H133 | 1.085561 |
| C57 | C61 | 1.534389 |
| C57 | H136 | 1.099459 |
| C58 | H137 | 1.101708 |
| C59 | H141 | 1.086637 |
| C59 | H139 | 1.087426 |
| C59 | H140 | 1.087983 |
| C60 | H142 | 1.097529 |
| C60 | H143 | 1.092203 |
| C61 | H147 | 1.087500 |
| C61 | H148 | 1.088539 |
| C61 | H146 | 1.085960 |
| C62 | H151 | 1.099440 |
| C62 | C65 | 1.512198 |
| C62 | C63 | 1.548269 |
| C63 | H153 | 1.093855 |
| C63 | C68 | 1.562694 |
| C64 | C66 | 1.401431 |
| C64 | C67 | 1.393802 |
| C65 | C70 | 1.386917 |
| C65 | C69 | 1.390612 |
| C66 | C72 | 1.384821 |
| C67 | C73 | 1.388107 |
| C69 | C78 | 1.380870 |
| C69 | H156 | 1.078345 |
| C70 | H157 | 1.078187 |
| C70 | C79 | 1.383400 |
| C71 | C75 | 1.514669 |
| C71 | C73 | 1.381747 |
| C71 | C72 | 1.388380 |
| C72 | H158 | 1.075581 |
| C73 | H159 | 1.074926 |
| C74 | C79 | 1.384351 |
| C74 | C78 | 1.393694 |
| C75 | C81 | 1.551346 |
| C75 | H160 | 1.101890 |
| C76 | C77 | 1.549181 |
| C77 | H161 | 1.092859 |
| C77 | C82 | 1.522341 |
| C79 | H162 | 1.079525 |
| C80 | H164 | 1.094542 |
| C80 | C83 | 1.502895 |
| C80 | C89 | 1.601304 |
| C82 | C88 | 1.391985 |
| C82 | C86 | 1.386638 |
| C83 | C92 | 1.387646 |
| C83 | C85 | 1.404720 |
| C84 | C95 | 1.395635 |
| C84 | C96 | 1.389034 |
| C85 | C97 | 1.403954 |
| C85 | C87 | 1.483118 |
| C86 | C87 | 1.391753 |
| C86 | H167 | 1.076861 |
| C87 | C93 | 1.403480 |
| C88 | C94 | 1.379758 |
| C88 | H168 | 1.078630 |
| C90 | C91 | 1.547845 |
| C91 | C104 | 1.548759 |
| C91 | H169 | 1.095537 |
| C92 | C101 | 1.389875 |
| C92 | H170 | 1.081034 |
| C93 | C94 | 1.394419 |
| C94 | H171 | 1.077854 |
| C95 | C102 | 1.386355 |
| C96 | H172 | 1.077807 |
| C96 | C103 | 1.379992 |
| C97 | C105 | 1.384728 |
| C98 | C103 | 1.393671 |
| C98 | C99 | 1.518400 |
| C98 | C102 | 1.388896 |
| C99 | H173 | 1.100593 |
| C99 | C100 | 1.553415 |
| C100 | C106 | 1.539991 |
| C100 | H174 | 1.096743 |
| C101 | C105 | 1.386282 |
| C102 | H177 | 1.076691 |
| C103 | H178 | 1.079119 |
| C104 | H175 | 1.092358 |
| C104 | H176 | 1.089731 |
| C104 | C108 | 1.521402 |
| C105 | H180 | 1.076201 |
| C107 | C109 | 1.552848 |
| C107 | H184 | 1.094554 |
| C107 | C110 | 1.530021 |
| C110 | H186 | 1.092285 |
| C110 | H185 | 1.093471 |
| C110 | C111 | 1.541779 |
| C111 | H189 | 1.095422 |
| C111 | C113 | 1.535701 |
| C111 | C112 | 1.525592 |
| C112 | H194 | 1.086381 |
| C112 | H195 | 1.087015 |
| C112 | H193 | 1.087197 |
| C113 | H197 | 1.087550 |
| C113 | H196 | 1.089323 |
| C113 | H198 | 1.091121 |
| C114 | H199 | 1.088170 |
| C114 | H201 | 1.088105 |
| C114 | H200 | 1.089387 |
MOLECULAR INFO
| Charge: | 2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +2 --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 | -345.6892451323 | Eh |
| SCC Energy | -349.4894583591 | Eh |
| Isotropic ES | 0.9057366298 | Eh |
| Anisotropic ES | -0.0624060309 | Eh |
| Anisotropic XC | 0.0443104479 | Eh |
| Dispersion | -0.3059970729 | Eh |
| Repulsion Energy | 3.8002132269 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0003875337 | Eh/Bohr |
| HOMO-LUMO Gap | 2.036813 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -31.6656 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 7.258 | -6.550 | -6.342 | 11.653 |
| full | 7.112 | -6.353 | -5.926 | 28.538 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 437.687 | -214.823 | -297.614 | 379.776 | -166.467 | -140.074 |
| q+dip | 418.481 | -205.713 | -281.017 | 382.691 | -157.445 | -137.464 |
| full | 418.373 | -205.711 | -282.154 | 383.785 | -160.431 | -136.219 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 761.538 | s |
| CPU time | 761.103 | s |
| End time | 2026-02-06T11:27:01.905 |
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