GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A2 +2 Lipo-glyco-peptides - Ramoplanin A2 +2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500738 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C119H156ClN21O40 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C171 | 1.733785 |
| O2 | C67 | 1.394537 |
| O2 | C65 | 1.412210 |
| O3 | C67 | 1.415344 |
| O3 | C74 | 1.417141 |
| O4 | C72 | 1.424046 |
| O4 | C71 | 1.411547 |
| O5 | C66 | 1.410467 |
| O5 | H198 | 0.973112 |
| O6 | C77 | 1.367365 |
| O6 | C71 | 1.399026 |
| O7 | C68 | 1.413347 |
| O7 | H199 | 0.964841 |
| O8 | H200 | 0.973926 |
| O8 | C69 | 1.401090 |
| O9 | H201 | 0.969142 |
| O9 | C70 | 1.404044 |
| O10 | H202 | 0.964263 |
| O10 | C73 | 1.405579 |
| O11 | H203 | 0.965205 |
| O11 | C75 | 1.413889 |
| O12 | H204 | 0.963137 |
| O12 | C76 | 1.406024 |
| O13 | C84 | 1.216486 |
| O14 | C85 | 1.231045 |
| O15 | H227 | 0.962923 |
| O15 | C89 | 1.419455 |
| O16 | C91 | 1.208645 |
| O17 | C93 | 1.219811 |
| O18 | C99 | 1.212382 |
| O19 | C101 | 1.223785 |
| O20 | C105 | 1.416615 |
| O20 | H253 | 0.962628 |
| O21 | C113 | 1.352132 |
| O21 | H260 | 0.971562 |
| O22 | C116 | 1.231138 |
| O23 | C117 | 1.218227 |
| O24 | C123 | 1.216003 |
| O25 | C124 | 1.219012 |
| O26 | H301 | 0.975778 |
| O26 | C136 | 1.395515 |
| O27 | C155 | 1.341280 |
| O27 | C148 | 1.432827 |
| O28 | C135 | 1.213921 |
| O29 | C137 | 1.218833 |
| O30 | C142 | 1.355157 |
| O30 | H307 | 0.965351 |
| O31 | C143 | 1.212459 |
| O32 | C145 | 1.212439 |
| O33 | C153 | 1.226224 |
| O34 | C155 | 1.203978 |
| O35 | C159 | 1.349193 |
| O35 | H320 | 0.965726 |
| O36 | C160 | 1.222363 |
| O37 | C163 | 1.211542 |
| O38 | H321 | 0.984782 |
| O38 | C170 | 1.339267 |
| O39 | H325 | 0.970750 |
| O39 | C173 | 1.337585 |
| O40 | C174 | 1.216615 |
| O41 | C175 | 1.246005 |
| N42 | C83 | 1.453737 |
| N42 | H210 | 1.021625 |
| N42 | C85 | 1.324958 |
| N43 | C87 | 1.456231 |
| N43 | C84 | 1.335074 |
| N43 | H211 | 1.007042 |
| N44 | C86 | 1.456248 |
| N44 | H217 | 1.011414 |
| N44 | C93 | 1.346766 |
| N45 | H225 | 1.008110 |
| N45 | C96 | 1.451473 |
| N45 | C91 | 1.348230 |
| N46 | H231 | 1.015589 |
| N46 | C101 | 1.329152 |
| N46 | C95 | 1.446944 |
| N47 | H48 | 1.024016 |
| N47 | C94 | 1.476568 |
| N47 | H232 | 1.068663 |
| N47 | H233 | 1.045085 |
| N49 | H237 | 1.015369 |
| N49 | C108 | 1.440058 |
| N49 | C99 | 1.334773 |
| N50 | C116 | 1.326102 |
| N50 | H241 | 1.027336 |
| N50 | C102 | 1.456341 |
| N51 | C119 | 1.445923 |
| N51 | H255 | 1.012383 |
| N51 | C117 | 1.336396 |
| N52 | C124 | 1.347127 |
| N52 | H259 | 1.009636 |
| N52 | C118 | 1.472383 |
| N53 | C123 | 1.345980 |
| N53 | H270 | 1.010064 |
| N53 | C132 | 1.445053 |
| N54 | H274 | 1.009028 |
| N54 | C135 | 1.350262 |
| N54 | C125 | 1.445843 |
| N55 | H278 | 1.014872 |
| N55 | C137 | 1.336057 |
| N55 | C130 | 1.446638 |
| N56 | C131 | 1.447803 |
| N56 | H283 | 1.008199 |
| N56 | C145 | 1.344841 |
| N57 | C141 | 1.454396 |
| N57 | C153 | 1.328237 |
| N57 | H298 | 1.012333 |
| N58 | C152 | 1.440290 |
| N58 | C143 | 1.350514 |
| N58 | H299 | 1.008068 |
| N59 | C146 | 1.438682 |
| N59 | H300 | 1.014501 |
| N59 | C163 | 1.350439 |
| N60 | H308 | 1.025429 |
| N60 | H61 | 1.061082 |
| N60 | H309 | 1.052141 |
| N60 | C151 | 1.475142 |
| N62 | H316 | 1.007499 |
| N62 | C164 | 1.452823 |
| N62 | C175 | 1.341906 |
| N63 | C160 | 1.327106 |
| N63 | H318 | 1.008164 |
| N63 | H317 | 1.013779 |
| N64 | C174 | 1.342740 |
| N64 | H322 | 1.003941 |
| N64 | H323 | 1.006986 |
| C65 | C71 | 1.546344 |
| C65 | C66 | 1.536974 |
| C65 | H184 | 1.090719 |
| C66 | H185 | 1.096825 |
| C66 | C68 | 1.547691 |
| C67 | C69 | 1.562328 |
| C67 | H186 | 1.100532 |
| C68 | H187 | 1.094161 |
| C68 | C72 | 1.543802 |
| C69 | H188 | 1.093592 |
| C69 | C70 | 1.546694 |
| C70 | H189 | 1.093349 |
| C70 | C73 | 1.537118 |
| C71 | H190 | 1.095143 |
| C72 | C75 | 1.528316 |
| C72 | H191 | 1.098221 |
| C73 | H192 | 1.097187 |
| C73 | C74 | 1.550932 |
| C74 | C76 | 1.529752 |
| C74 | H193 | 1.101786 |
| C75 | H195 | 1.093571 |
| C75 | H194 | 1.090174 |
| C76 | H196 | 1.098670 |
| C76 | H197 | 1.098017 |
| C77 | C79 | 1.395044 |
| C77 | C78 | 1.391002 |
| C78 | C81 | 1.380132 |
| C78 | H205 | 1.077450 |
| C79 | H206 | 1.077841 |
| C79 | C82 | 1.382164 |
| C80 | C81 | 1.388472 |
| C80 | C83 | 1.506621 |
| C80 | C82 | 1.389001 |
| C81 | H207 | 1.077877 |
| C82 | H208 | 1.079664 |
| C83 | C84 | 1.549393 |
| C83 | H209 | 1.096985 |
| C85 | C86 | 1.535566 |
| C86 | C88 | 1.540512 |
| C86 | H212 | 1.097029 |
| C87 | H213 | 1.093330 |
| C87 | C91 | 1.545474 |
| C87 | C89 | 1.533798 |
| C88 | H214 | 1.091426 |
| C88 | H215 | 1.090017 |
| C88 | C90 | 1.540870 |
| C89 | H216 | 1.097319 |
| C89 | C92 | 1.522634 |
| C90 | C94 | 1.525695 |
| C90 | H219 | 1.089159 |
| C90 | H218 | 1.089056 |
| C92 | H222 | 1.085079 |
| C92 | H220 | 1.087800 |
| C92 | H221 | 1.088509 |
| C93 | C95 | 1.526363 |
| C94 | H224 | 1.091388 |
| C94 | H223 | 1.091298 |
| C95 | C97 | 1.549701 |
| C95 | H226 | 1.098568 |
| C96 | H228 | 1.094624 |
| C96 | C98 | 1.503782 |
| C96 | C99 | 1.547440 |
| C97 | C100 | 1.502124 |
| C97 | H229 | 1.091026 |
| C97 | H230 | 1.089864 |
| C98 | C103 | 1.392786 |
| C98 | C104 | 1.387917 |
| C100 | C106 | 1.390389 |
| C100 | C107 | 1.390367 |
| C101 | C102 | 1.534599 |
| C102 | H234 | 1.095450 |
| C102 | C105 | 1.541053 |
| C103 | H235 | 1.080014 |
| C103 | C109 | 1.378360 |
| C104 | H236 | 1.080126 |
| C104 | C110 | 1.385146 |
| C105 | C114 | 1.525057 |
| C105 | H238 | 1.100356 |
| C106 | C111 | 1.383385 |
| C106 | H239 | 1.080240 |
| C107 | C112 | 1.383673 |
| C107 | H240 | 1.077928 |
| C108 | C117 | 1.527431 |
| C108 | H242 | 1.095594 |
| C108 | H243 | 1.095688 |
| C109 | C113 | 1.394725 |
| C109 | H244 | 1.078041 |
| C110 | H245 | 1.081478 |
| C110 | C113 | 1.392848 |
| C111 | H246 | 1.080498 |
| C111 | C115 | 1.385120 |
| C112 | C115 | 1.384208 |
| C112 | H247 | 1.079859 |
| C114 | H248 | 1.088347 |
| C114 | H249 | 1.087061 |
| C114 | H250 | 1.087832 |
| C115 | H251 | 1.079702 |
| C116 | C118 | 1.534452 |
| C118 | H252 | 1.095460 |
| C118 | C122 | 1.517219 |
| C119 | C123 | 1.527143 |
| C119 | H254 | 1.099036 |
| C119 | C120 | 1.542468 |
| C120 | H256 | 1.091990 |
| C120 | C121 | 1.536818 |
| C120 | H257 | 1.092433 |
| C121 | C127 | 1.526586 |
| C121 | C126 | 1.527364 |
| C121 | H258 | 1.097012 |
| C122 | C128 | 1.387677 |
| C122 | C129 | 1.392574 |
| C124 | C125 | 1.533921 |
| C125 | H261 | 1.094583 |
| C125 | C134 | 1.508516 |
| C126 | H263 | 1.085806 |
| C126 | H264 | 1.087513 |
| C126 | H262 | 1.087852 |
| C127 | H265 | 1.087510 |
| C127 | H266 | 1.086668 |
| C127 | H267 | 1.087228 |
| C128 | C138 | 1.383741 |
| C128 | H268 | 1.078391 |
| C129 | H269 | 1.080606 |
| C129 | C139 | 1.377283 |
| C130 | C135 | 1.521100 |
| C130 | H271 | 1.098248 |
| C130 | C136 | 1.565036 |
| C131 | H272 | 1.097184 |
| C131 | C137 | 1.539329 |
| C131 | C133 | 1.526099 |
| C132 | H273 | 1.095052 |
| C132 | C144 | 1.529777 |
| C132 | C143 | 1.530936 |
| C133 | H276 | 1.089746 |
| C133 | H275 | 1.091335 |
| C133 | C140 | 1.531869 |
| C134 | C150 | 1.389629 |
| C134 | C149 | 1.390309 |
| C136 | H277 | 1.096989 |
| C136 | C147 | 1.528204 |
| C138 | C142 | 1.389655 |
| C138 | H279 | 1.081285 |
| C139 | H280 | 1.077744 |
| C139 | C142 | 1.392985 |
| C140 | C151 | 1.521120 |
| C140 | H282 | 1.089108 |
| C140 | H281 | 1.091628 |
| C141 | H284 | 1.098490 |
| C141 | C145 | 1.533232 |
| C141 | C154 | 1.514361 |
| C144 | H286 | 1.087771 |
| C144 | H285 | 1.086654 |
| C144 | H287 | 1.086303 |
| C146 | H288 | 1.100345 |
| C146 | C153 | 1.537201 |
| C146 | C148 | 1.545469 |
| C147 | H290 | 1.086624 |
| C147 | H289 | 1.086022 |
| C147 | H291 | 1.087444 |
| C148 | C160 | 1.536624 |
| C148 | H292 | 1.098278 |
| C149 | C156 | 1.380301 |
| C149 | H295 | 1.080350 |
| C150 | H296 | 1.080298 |
| C150 | C157 | 1.379411 |
| C151 | H294 | 1.091530 |
| C151 | H293 | 1.091283 |
| C152 | C155 | 1.506985 |
| C152 | H297 | 1.095173 |
| C152 | C158 | 1.524830 |
| C154 | C161 | 1.388851 |
| C154 | C162 | 1.392025 |
| C156 | C159 | 1.391823 |
| C156 | H302 | 1.080670 |
| C157 | H303 | 1.077794 |
| C157 | C159 | 1.393964 |
| C158 | C167 | 1.387701 |
| C158 | C166 | 1.390539 |
| C161 | C168 | 1.380570 |
| C161 | H304 | 1.079276 |
| C162 | H305 | 1.080332 |
| C162 | C169 | 1.377962 |
| C163 | C164 | 1.540910 |
| C164 | C165 | 1.544600 |
| C164 | H306 | 1.095117 |
| C165 | C174 | 1.524132 |
| C165 | H310 | 1.092915 |
| C165 | H311 | 1.090787 |
| C166 | C171 | 1.379375 |
| C166 | H312 | 1.079841 |
| C167 | H313 | 1.078781 |
| C167 | C172 | 1.380243 |
| C168 | C170 | 1.395103 |
| C168 | H314 | 1.079184 |
| C169 | C170 | 1.396072 |
| C169 | H315 | 1.078350 |
| C171 | C173 | 1.398721 |
| C172 | H319 | 1.077716 |
| C172 | C173 | 1.392939 |
| C175 | C176 | 1.455728 |
| C176 | H324 | 1.082144 |
| C176 | C177 | 1.346759 |
| C177 | H326 | 1.083268 |
| C177 | C178 | 1.430150 |
| C178 | C181 | 1.340912 |
| C178 | H327 | 1.081766 |
| C179 | C181 | 1.481041 |
| C179 | H328 | 1.093921 |
| C179 | C180 | 1.541615 |
| C179 | H329 | 1.091250 |
| C180 | H330 | 1.095253 |
| C180 | C182 | 1.525037 |
| C180 | C183 | 1.526242 |
| C181 | H331 | 1.083474 |
| C182 | H333 | 1.086960 |
| C182 | H334 | 1.087728 |
| C182 | H332 | 1.087272 |
| C183 | H336 | 1.086902 |
| C183 | H335 | 1.088286 |
| C183 | H337 | 1.088013 |
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 | -562.6664315047 | Eh |
| SCC Energy | -569.2762335128 | Eh |
| Isotropic ES | 1.2870176072 | Eh |
| Anisotropic ES | -0.056706548 | Eh |
| Anisotropic XC | 0.1093723451 | Eh |
| Dispersion | -0.4732734881 | Eh |
| Repulsion Energy | 6.6098020081 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0006777851 | Eh/Bohr |
| HOMO-LUMO Gap | 1.640529 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -31.3328 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -0.982 | -0.930 | -7.220 | 7.346 |
| full | -2.394 | -0.831 | -6.168 | 16.948 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 261.561 | -216.500 | -281.183 | 516.839 | -111.786 | 19.623 |
| q+dip | 272.782 | -247.997 | -276.468 | 530.559 | -145.942 | 3.686 |
| full | 267.915 | -252.109 | -271.600 | 535.366 | -146.426 | 3.684 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 4171.977 | s |
| CPU time | 1306.194 | s |
| End time | 2026-03-04T15:29:23.024 |
Report data
This HTML file
