GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A1 +2 Lipo-glyco-peptides - Ramoplanin A1 +2 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500487 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C118H154ClN21O40 |
| Calculation type: | Geometry optimization |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C171 | 1.747570 |
| O2 | C65 | 1.420085 |
| O2 | C67 | 1.409947 |
| O3 | C67 | 1.400936 |
| O3 | C74 | 1.428814 |
| O4 | C72 | 1.426641 |
| O4 | C71 | 1.400197 |
| O5 | H197 | 0.968184 |
| O5 | C66 | 1.411365 |
| O6 | C77 | 1.394946 |
| O6 | C71 | 1.397985 |
| O7 | C68 | 1.406033 |
| O7 | H198 | 0.966096 |
| O8 | C69 | 1.401420 |
| O8 | H199 | 0.968977 |
| O9 | C70 | 1.411660 |
| O9 | H200 | 0.967705 |
| O10 | H201 | 0.971232 |
| O10 | C73 | 1.402450 |
| O11 | C75 | 1.407251 |
| O11 | H202 | 0.966950 |
| O12 | H203 | 0.967669 |
| O12 | C76 | 1.401830 |
| O13 | C84 | 1.226908 |
| O14 | C85 | 1.224354 |
| O15 | C89 | 1.416140 |
| O15 | H226 | 0.965332 |
| O16 | C91 | 1.223107 |
| O17 | C93 | 1.225498 |
| O18 | C99 | 1.232124 |
| O19 | C101 | 1.229610 |
| O20 | H252 | 0.965035 |
| O20 | C105 | 1.416432 |
| O21 | C113 | 1.356645 |
| O21 | H259 | 0.968839 |
| O22 | C116 | 1.225933 |
| O23 | C117 | 1.228355 |
| O24 | C123 | 1.229524 |
| O25 | C124 | 1.218987 |
| O26 | H300 | 0.968190 |
| O26 | C136 | 1.411575 |
| O27 | C155 | 1.317249 |
| O27 | C148 | 1.421211 |
| O28 | C135 | 1.224010 |
| O29 | C137 | 1.227597 |
| O30 | C142 | 1.355676 |
| O30 | H308 | 0.969671 |
| O31 | C143 | 1.225682 |
| O32 | C145 | 1.223653 |
| O33 | C153 | 1.222361 |
| O34 | C155 | 1.215383 |
| O35 | C159 | 1.355174 |
| O35 | H319 | 0.968485 |
| O36 | C162 | 1.222395 |
| O37 | C163 | 1.227779 |
| O38 | C170 | 1.357359 |
| O38 | H320 | 0.969077 |
| O39 | H324 | 0.972430 |
| O39 | C173 | 1.342113 |
| O40 | C174 | 1.234277 |
| O41 | C175 | 1.233264 |
| N42 | C83 | 1.444008 |
| N42 | H209 | 1.009880 |
| N42 | C85 | 1.340706 |
| N43 | C87 | 1.454345 |
| N43 | C84 | 1.338657 |
| N43 | H210 | 1.010250 |
| N44 | H216 | 1.021428 |
| N44 | C93 | 1.339269 |
| N44 | C86 | 1.450934 |
| N45 | C96 | 1.446687 |
| N45 | C91 | 1.341761 |
| N45 | H224 | 1.009907 |
| N46 | H230 | 1.019326 |
| N46 | C95 | 1.462016 |
| N46 | C101 | 1.328217 |
| N47 | H231 | 1.037543 |
| N47 | H48 | 1.037463 |
| N47 | C94 | 1.482012 |
| N47 | H232 | 1.020950 |
| N49 | H236 | 1.016959 |
| N49 | C108 | 1.451618 |
| N49 | C99 | 1.331541 |
| N50 | C102 | 1.455482 |
| N50 | C116 | 1.340143 |
| N50 | H240 | 1.008444 |
| N51 | C119 | 1.447442 |
| N51 | C117 | 1.333784 |
| N51 | H254 | 1.020168 |
| N52 | C124 | 1.339341 |
| N52 | C118 | 1.453695 |
| N52 | H258 | 1.007847 |
| N53 | C123 | 1.333223 |
| N53 | H269 | 1.011207 |
| N53 | C132 | 1.448669 |
| N54 | H275 | 1.019379 |
| N54 | C135 | 1.339594 |
| N54 | C125 | 1.447432 |
| N55 | H277 | 1.008915 |
| N55 | C137 | 1.335154 |
| N55 | C130 | 1.450426 |
| N56 | H282 | 1.010143 |
| N56 | C131 | 1.462295 |
| N56 | C145 | 1.343370 |
| N57 | C153 | 1.329368 |
| N57 | C141 | 1.453643 |
| N57 | H296 | 1.020884 |
| N58 | H298 | 1.017055 |
| N58 | C143 | 1.336696 |
| N58 | C152 | 1.450948 |
| N59 | C146 | 1.447556 |
| N59 | C163 | 1.337084 |
| N59 | H299 | 1.011646 |
| N60 | H61 | 1.035796 |
| N60 | H306 | 1.021000 |
| N60 | C149 | 1.477309 |
| N60 | H307 | 1.036198 |
| N62 | C175 | 1.355395 |
| N62 | H315 | 1.013521 |
| N62 | C164 | 1.438804 |
| N63 | H316 | 1.009657 |
| N63 | H317 | 1.017711 |
| N63 | C162 | 1.331114 |
| N64 | H322 | 1.007588 |
| N64 | H321 | 1.011657 |
| N64 | C174 | 1.325832 |
| C65 | H183 | 1.097418 |
| C65 | C71 | 1.536312 |
| C65 | C66 | 1.540893 |
| C66 | H184 | 1.099004 |
| C66 | C68 | 1.552544 |
| C67 | C69 | 1.530950 |
| C67 | H185 | 1.096357 |
| C68 | C72 | 1.532550 |
| C68 | H186 | 1.095217 |
| C69 | H187 | 1.099468 |
| C69 | C70 | 1.538171 |
| C70 | C73 | 1.552652 |
| C70 | H188 | 1.095471 |
| C71 | H189 | 1.102373 |
| C72 | H190 | 1.097766 |
| C72 | C75 | 1.543289 |
| C73 | H191 | 1.094375 |
| C73 | C74 | 1.537016 |
| C74 | C76 | 1.542142 |
| C74 | H192 | 1.101035 |
| C75 | H193 | 1.091773 |
| C75 | H194 | 1.094686 |
| C76 | H196 | 1.091879 |
| C76 | H195 | 1.095311 |
| C77 | C78 | 1.388832 |
| C77 | C79 | 1.390389 |
| C78 | H204 | 1.077678 |
| C78 | C81 | 1.384578 |
| C79 | H205 | 1.078827 |
| C79 | C82 | 1.383622 |
| C80 | C81 | 1.388155 |
| C80 | C83 | 1.516260 |
| C80 | C82 | 1.390416 |
| C81 | H206 | 1.078297 |
| C82 | H207 | 1.078622 |
| C83 | H208 | 1.093876 |
| C83 | C84 | 1.530606 |
| C85 | C86 | 1.527129 |
| C86 | C88 | 1.539973 |
| C86 | H211 | 1.096779 |
| C87 | H212 | 1.095078 |
| C87 | C89 | 1.542214 |
| C87 | C91 | 1.533254 |
| C88 | H213 | 1.089688 |
| C88 | C90 | 1.533994 |
| C88 | H214 | 1.089924 |
| C89 | C92 | 1.525197 |
| C89 | H215 | 1.099772 |
| C90 | H217 | 1.089342 |
| C90 | H218 | 1.088894 |
| C90 | C94 | 1.527523 |
| C92 | H219 | 1.085439 |
| C92 | H221 | 1.087361 |
| C92 | H220 | 1.086555 |
| C93 | C95 | 1.543524 |
| C94 | H222 | 1.089210 |
| C94 | H223 | 1.088647 |
| C95 | H225 | 1.095409 |
| C95 | C97 | 1.548985 |
| C96 | H227 | 1.099428 |
| C96 | C98 | 1.508970 |
| C96 | C99 | 1.533974 |
| C97 | C100 | 1.500852 |
| C97 | H228 | 1.092101 |
| C97 | H229 | 1.091789 |
| C98 | C104 | 1.386649 |
| C98 | C103 | 1.390058 |
| C100 | C106 | 1.389875 |
| C100 | C107 | 1.389358 |
| C101 | C102 | 1.534703 |
| C102 | C105 | 1.548613 |
| C102 | H233 | 1.092786 |
| C103 | H234 | 1.078439 |
| C103 | C109 | 1.379101 |
| C104 | H235 | 1.079165 |
| C104 | C110 | 1.382828 |
| C105 | H237 | 1.099435 |
| C105 | C114 | 1.526158 |
| C106 | H238 | 1.080723 |
| C106 | C111 | 1.384680 |
| C107 | H239 | 1.080968 |
| C107 | C112 | 1.383703 |
| C108 | C117 | 1.534714 |
| C108 | H242 | 1.093419 |
| C108 | H241 | 1.088362 |
| C109 | H243 | 1.078620 |
| C109 | C113 | 1.393318 |
| C110 | H244 | 1.079981 |
| C110 | C113 | 1.391138 |
| C111 | H245 | 1.079561 |
| C111 | C115 | 1.384463 |
| C112 | H246 | 1.077856 |
| C112 | C115 | 1.384133 |
| C114 | H249 | 1.086855 |
| C114 | H248 | 1.084849 |
| C114 | H247 | 1.086477 |
| C115 | H250 | 1.077582 |
| C116 | C118 | 1.531100 |
| C118 | C122 | 1.518888 |
| C118 | H251 | 1.094002 |
| C119 | H253 | 1.099995 |
| C119 | C123 | 1.523266 |
| C119 | C120 | 1.536223 |
| C120 | H255 | 1.090592 |
| C120 | C121 | 1.539211 |
| C120 | H256 | 1.091178 |
| C121 | H257 | 1.094924 |
| C121 | C126 | 1.527712 |
| C121 | C127 | 1.528686 |
| C122 | C129 | 1.387928 |
| C122 | C128 | 1.389728 |
| C124 | C125 | 1.546552 |
| C125 | H260 | 1.094544 |
| C125 | C134 | 1.506738 |
| C126 | H263 | 1.088034 |
| C126 | H261 | 1.087075 |
| C126 | H262 | 1.087520 |
| C127 | H265 | 1.087401 |
| C127 | H266 | 1.087699 |
| C127 | H264 | 1.088379 |
| C128 | C138 | 1.380936 |
| C128 | H267 | 1.079615 |
| C129 | H268 | 1.078713 |
| C129 | C139 | 1.380036 |
| C130 | C135 | 1.537397 |
| C130 | C136 | 1.538619 |
| C130 | H270 | 1.096084 |
| C131 | H271 | 1.095252 |
| C131 | C133 | 1.546289 |
| C131 | C137 | 1.536244 |
| C132 | C144 | 1.521976 |
| C132 | H272 | 1.098656 |
| C132 | C143 | 1.533698 |
| C133 | C140 | 1.533812 |
| C133 | H273 | 1.090792 |
| C133 | H274 | 1.091361 |
| C134 | C151 | 1.392538 |
| C134 | C150 | 1.386762 |
| C136 | H276 | 1.095826 |
| C136 | C147 | 1.524691 |
| C138 | H280 | 1.079518 |
| C138 | C142 | 1.391539 |
| C139 | C142 | 1.392368 |
| C139 | H281 | 1.078967 |
| C140 | H279 | 1.088701 |
| C140 | C149 | 1.526129 |
| C140 | H278 | 1.088081 |
| C141 | C154 | 1.509951 |
| C141 | H283 | 1.095452 |
| C141 | C145 | 1.532992 |
| C144 | H286 | 1.087805 |
| C144 | H285 | 1.085161 |
| C144 | H284 | 1.085595 |
| C146 | H287 | 1.093158 |
| C146 | C153 | 1.544251 |
| C146 | C148 | 1.555118 |
| C147 | H288 | 1.085815 |
| C147 | H290 | 1.087534 |
| C147 | H289 | 1.086398 |
| C148 | H291 | 1.094138 |
| C148 | C162 | 1.544910 |
| C149 | H292 | 1.089520 |
| C149 | H293 | 1.090303 |
| C150 | C156 | 1.383702 |
| C150 | H294 | 1.079648 |
| C151 | H295 | 1.079516 |
| C151 | C157 | 1.378223 |
| C152 | C155 | 1.547799 |
| C152 | H297 | 1.099123 |
| C152 | C158 | 1.519138 |
| C154 | C160 | 1.387098 |
| C154 | C161 | 1.389792 |
| C156 | H301 | 1.080004 |
| C156 | C159 | 1.390782 |
| C157 | H302 | 1.077495 |
| C157 | C159 | 1.394530 |
| C158 | C166 | 1.385321 |
| C158 | C167 | 1.393776 |
| C160 | H303 | 1.079539 |
| C160 | C168 | 1.382632 |
| C161 | C169 | 1.379253 |
| C161 | H304 | 1.078694 |
| C163 | C164 | 1.532498 |
| C164 | H305 | 1.096552 |
| C164 | C165 | 1.542260 |
| C165 | H310 | 1.090273 |
| C165 | H309 | 1.087708 |
| C165 | C174 | 1.519073 |
| C166 | C171 | 1.382087 |
| C166 | H313 | 1.077179 |
| C167 | H314 | 1.078677 |
| C167 | C172 | 1.377829 |
| C168 | C170 | 1.390718 |
| C168 | H311 | 1.079972 |
| C169 | C170 | 1.393159 |
| C169 | H312 | 1.078166 |
| C171 | C173 | 1.393161 |
| C172 | C173 | 1.393455 |
| C172 | H318 | 1.077347 |
| C175 | C176 | 1.465835 |
| C176 | C177 | 1.342964 |
| C176 | H323 | 1.081338 |
| C177 | H325 | 1.081964 |
| C177 | C178 | 1.436361 |
| C178 | H326 | 1.081744 |
| C178 | C179 | 1.337198 |
| C179 | C180 | 1.488172 |
| C179 | H327 | 1.081338 |
| C180 | H329 | 1.092911 |
| C180 | C181 | 1.537856 |
| C180 | H328 | 1.091295 |
| C181 | H330 | 1.091799 |
| C181 | H331 | 1.092011 |
| C181 | C182 | 1.524288 |
| C182 | H332 | 1.086359 |
| C182 | H333 | 1.087542 |
| C182 | H334 | 1.087669 |
MOLECULAR INFO
| Charge: | 2 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb ramoplanin_A1.xyz --opt extreme --cycles 10000 --charge +2 --uhf 1 --alpb water |
| coordinate file | ramoplanin_A1.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 | -559.8148994146 | Eh |
| SCC Energy | -566.3554186181 | Eh |
| Isotropic ES | 1.6390332059 | Eh |
| Anisotropic ES | -0.1199416074 | Eh |
| Anisotropic XC | 0.1136230942 | Eh |
| Dispersion | -0.4750075065 | Eh |
| Repulsion Energy | 6.5405192035 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0000437458 | Eh/Bohr |
| HOMO-LUMO Gap | 2.649229 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.1376 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -3.326 | -15.102 | 6.285 | 16.692 |
| full | -5.081 | -13.306 | 6.951 | 40.283 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 201.423 | -100.800 | -97.161 | -136.895 | -168.139 | -104.262 |
| q+dip | 219.198 | -97.318 | -104.849 | -122.172 | -182.627 | -114.349 |
| full | 216.515 | -98.822 | -101.476 | -121.055 | -186.955 | -115.039 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1198.632 | s |
| CPU time | 1198.471 | s |
| End time | 2026-03-04T11:11:36.058 |
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