GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Teicoplanin 0 Lipo-glyco-peptides - Teicoplanin 0 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499836 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C88H97Cl2N9O33 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C83 | 1.725084 |
| Cl2 | C111 | 1.727498 |
| O3 | C50 | 1.420975 |
| O3 | C49 | 1.403236 |
| O4 | C56 | 1.426311 |
| O4 | C49 | 1.387517 |
| O5 | C54 | 1.424747 |
| O5 | C55 | 1.388108 |
| O6 | H149 | 0.985977 |
| O6 | C47 | 1.392902 |
| O7 | C48 | 1.405319 |
| O7 | H150 | 0.971928 |
| O8 | C55 | 1.426999 |
| O8 | C68 | 1.373982 |
| O9 | H154 | 0.979266 |
| O9 | C52 | 1.395857 |
| O10 | C53 | 1.400473 |
| O10 | H155 | 0.979056 |
| O11 | C57 | 1.400580 |
| O11 | H161 | 0.969082 |
| O12 | C69 | 1.411925 |
| O12 | C67 | 1.412881 |
| O13 | C59 | 1.404012 |
| O13 | H175 | 0.972279 |
| O14 | C90 | 1.392514 |
| O14 | C69 | 1.395659 |
| O15 | C82 | 1.389131 |
| O15 | C77 | 1.371841 |
| O16 | C61 | 1.218065 |
| O17 | C64 | 1.411541 |
| O17 | H188 | 0.964808 |
| O18 | C65 | 1.410138 |
| O18 | H189 | 0.970360 |
| O19 | C66 | 1.398336 |
| O19 | H190 | 0.965974 |
| O20 | C62 | 1.211826 |
| O21 | C63 | 1.219432 |
| O22 | C81 | 1.399110 |
| O22 | C108 | 1.386985 |
| O23 | C73 | 1.227718 |
| O24 | H200 | 0.964625 |
| O24 | C85 | 1.412146 |
| O25 | C96 | 1.212062 |
| O26 | C98 | 1.228060 |
| O27 | H204 | 0.986549 |
| O27 | C102 | 1.351953 |
| O28 | H207 | 0.965148 |
| O28 | C103 | 1.363287 |
| O29 | C98 | 1.231336 |
| O30 | C106 | 1.218214 |
| O31 | C117 | 1.214475 |
| O32 | C123 | 1.390224 |
| O32 | C129 | 1.347532 |
| O33 | C124 | 1.325971 |
| O33 | H224 | 0.993160 |
| O34 | C125 | 1.233714 |
| O35 | H229 | 0.965475 |
| O35 | C132 | 1.342689 |
| N36 | C46 | 1.453769 |
| N36 | H145 | 1.009831 |
| N36 | C61 | 1.350530 |
| N37 | H151 | 1.006853 |
| N37 | C63 | 1.350670 |
| N37 | C51 | 1.454074 |
| N38 | H156 | 1.013280 |
| N38 | C73 | 1.331292 |
| N38 | C58 | 1.439973 |
| N39 | C76 | 1.440450 |
| N39 | H168 | 1.031057 |
| N39 | C62 | 1.330118 |
| N40 | H183 | 1.009886 |
| N40 | C96 | 1.345026 |
| N40 | C74 | 1.452432 |
| N41 | C106 | 1.334392 |
| N41 | C88 | 1.456963 |
| N41 | H196 | 1.016815 |
| N42 | H209 | 1.007107 |
| N42 | C109 | 1.464986 |
| N42 | C117 | 1.342378 |
| N43 | C125 | 1.334945 |
| N43 | H220 | 1.012272 |
| N43 | C114 | 1.464695 |
| N44 | H225 | 1.004625 |
| N44 | H45 | 1.011585 |
| N44 | C127 | 1.491394 |
| N44 | H226 | 1.003843 |
| C46 | C49 | 1.544187 |
| C46 | H134 | 1.096730 |
| C46 | C47 | 1.539988 |
| C47 | H135 | 1.102823 |
| C47 | C48 | 1.549632 |
| C48 | H136 | 1.094229 |
| C48 | C50 | 1.538864 |
| C49 | H137 | 1.110830 |
| C50 | C57 | 1.535094 |
| C50 | H138 | 1.099358 |
| C51 | H139 | 1.094951 |
| C51 | C52 | 1.559699 |
| C51 | C55 | 1.544812 |
| C52 | H140 | 1.096955 |
| C52 | C53 | 1.543320 |
| C53 | H141 | 1.096030 |
| C53 | C54 | 1.536902 |
| C54 | C59 | 1.541152 |
| C54 | H142 | 1.097421 |
| C55 | H143 | 1.094759 |
| C56 | H144 | 1.094912 |
| C56 | C58 | 1.548009 |
| C56 | C60 | 1.507421 |
| C57 | H147 | 1.100346 |
| C57 | H146 | 1.092638 |
| C58 | H148 | 1.093975 |
| C58 | C62 | 1.565740 |
| C59 | H152 | 1.093706 |
| C59 | H153 | 1.095504 |
| C60 | C71 | 1.388921 |
| C60 | C70 | 1.387610 |
| C61 | C75 | 1.512980 |
| C63 | C72 | 1.513228 |
| C64 | C65 | 1.530724 |
| C64 | H157 | 1.100637 |
| C64 | C66 | 1.530853 |
| C65 | C67 | 1.536458 |
| C65 | H158 | 1.103629 |
| C66 | H159 | 1.102995 |
| C66 | C69 | 1.538406 |
| C67 | C85 | 1.533256 |
| C67 | H160 | 1.103270 |
| C68 | C81 | 1.399589 |
| C68 | C77 | 1.407796 |
| C69 | H162 | 1.095346 |
| C70 | H163 | 1.078212 |
| C70 | C83 | 1.383658 |
| C71 | C84 | 1.380338 |
| C71 | H164 | 1.078333 |
| C72 | H165 | 1.090939 |
| C72 | H166 | 1.090561 |
| C72 | C78 | 1.537033 |
| C73 | C74 | 1.552987 |
| C74 | H167 | 1.099005 |
| C74 | C86 | 1.509247 |
| C75 | H169 | 1.086118 |
| C75 | H170 | 1.088536 |
| C75 | H171 | 1.087057 |
| C76 | C98 | 1.624094 |
| C76 | H172 | 1.093605 |
| C76 | C79 | 1.491066 |
| C77 | C91 | 1.383551 |
| C78 | H174 | 1.091955 |
| C78 | C89 | 1.529258 |
| C78 | H173 | 1.092613 |
| C79 | C97 | 1.388453 |
| C79 | C80 | 1.398214 |
| C80 | C92 | 1.483072 |
| C80 | C90 | 1.395029 |
| C81 | C93 | 1.392195 |
| C82 | C83 | 1.392619 |
| C82 | C84 | 1.389570 |
| C84 | H176 | 1.078681 |
| C85 | H177 | 1.091827 |
| C85 | H178 | 1.094985 |
| C86 | C94 | 1.390810 |
| C86 | C100 | 1.384645 |
| C87 | C93 | 1.380288 |
| C87 | C91 | 1.380571 |
| C87 | C88 | 1.507153 |
| C88 | H179 | 1.099265 |
| C88 | C96 | 1.550283 |
| C89 | H181 | 1.090469 |
| C89 | C95 | 1.536718 |
| C89 | H180 | 1.092113 |
| C90 | C99 | 1.384816 |
| C91 | H182 | 1.073755 |
| C92 | C94 | 1.381408 |
| C92 | C102 | 1.403747 |
| C93 | H184 | 1.077694 |
| C94 | H185 | 1.081582 |
| C95 | H187 | 1.091864 |
| C95 | C101 | 1.530990 |
| C95 | H186 | 1.092326 |
| C97 | H191 | 1.081420 |
| C97 | C103 | 1.385337 |
| C99 | H192 | 1.077388 |
| C99 | C103 | 1.388835 |
| C100 | H193 | 1.079854 |
| C100 | C104 | 1.381202 |
| C101 | H195 | 1.092050 |
| C101 | C105 | 1.526634 |
| C101 | H194 | 1.091817 |
| C102 | C104 | 1.392634 |
| C104 | H197 | 1.078309 |
| C105 | H198 | 1.093266 |
| C105 | H199 | 1.090382 |
| C105 | C107 | 1.528329 |
| C106 | C109 | 1.535010 |
| C107 | H201 | 1.091981 |
| C107 | H202 | 1.093146 |
| C107 | C110 | 1.526217 |
| C108 | C112 | 1.390221 |
| C108 | C111 | 1.394540 |
| C109 | C113 | 1.521358 |
| C109 | H203 | 1.095574 |
| C110 | H206 | 1.091385 |
| C110 | C120 | 1.523991 |
| C110 | H205 | 1.092917 |
| C111 | C118 | 1.387472 |
| C112 | C119 | 1.378091 |
| C112 | H208 | 1.078656 |
| C113 | C122 | 1.383003 |
| C113 | C121 | 1.390576 |
| C114 | C115 | 1.537880 |
| C114 | C117 | 1.537667 |
| C114 | H210 | 1.096548 |
| C115 | H212 | 1.091742 |
| C115 | H211 | 1.090776 |
| C115 | C116 | 1.506216 |
| C116 | C118 | 1.386095 |
| C116 | C119 | 1.390818 |
| C118 | H213 | 1.079305 |
| C119 | H214 | 1.078635 |
| C120 | H217 | 1.087911 |
| C120 | H215 | 1.087970 |
| C120 | H216 | 1.087901 |
| C121 | C123 | 1.389278 |
| C121 | H218 | 1.081490 |
| C122 | H219 | 1.077706 |
| C122 | C124 | 1.400477 |
| C123 | C126 | 1.379402 |
| C124 | C126 | 1.400341 |
| C125 | C127 | 1.563606 |
| C126 | H221 | 1.076999 |
| C127 | C128 | 1.502700 |
| C127 | H222 | 1.096175 |
| C128 | C130 | 1.392444 |
| C128 | C131 | 1.385393 |
| C129 | C130 | 1.387157 |
| C129 | C132 | 1.413065 |
| C130 | H223 | 1.081164 |
| C131 | H227 | 1.081727 |
| C131 | C133 | 1.387853 |
| C132 | C133 | 1.386940 |
| C133 | H228 | 1.080586 |
MOLECULAR INFO
| Charge: | 0 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge 0 --uhf 1 --input constraints.inp |
| 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 | -407.7126646296 | Eh |
| SCC Energy | -412.2245159769 | Eh |
| Isotropic ES | 0.913949815 | Eh |
| Anisotropic ES | -0.024853177 | Eh |
| Anisotropic XC | 0.0354716551 | Eh |
| Dispersion | -0.3406896178 | Eh |
| Repulsion Energy | 4.511242892 | Eh |
| Additional Restraining | 0.0006084553 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0005594065 | Eh/Bohr |
| HOMO-LUMO Gap | 0.130439 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.1351 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -0.732 | 12.875 | 15.929 | 20.495 |
| full | -1.258 | 13.726 | 16.035 | 53.745 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -65.780 | 103.567 | 81.104 | 158.054 | 164.275 | -15.324 |
| q+dip | -54.359 | 101.753 | 89.537 | 180.158 | 178.514 | -35.178 |
| full | -56.569 | 102.518 | 89.507 | 178.959 | 178.777 | -32.938 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1255.740 | s |
| CPU time | 1255.705 | s |
| End time | 2026-03-06T12:34:13.805 |
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