GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A1 +2 Lipo-glyco-peptides - Ramoplanin A1 +2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500488 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C118H154ClN21O40 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C171 | 1.746068 |
| O2 | C65 | 1.408047 |
| O2 | C67 | 1.416909 |
| O3 | C74 | 1.427157 |
| O3 | C67 | 1.385484 |
| O4 | C72 | 1.414351 |
| O4 | C71 | 1.415506 |
| O5 | C66 | 1.409784 |
| O5 | H197 | 0.970885 |
| O6 | C77 | 1.387496 |
| O6 | C71 | 1.385618 |
| O7 | C68 | 1.396950 |
| O7 | H198 | 0.964448 |
| O8 | C69 | 1.407719 |
| O8 | H199 | 0.965668 |
| O9 | C70 | 1.406998 |
| O9 | H200 | 0.965924 |
| O10 | C73 | 1.400196 |
| O10 | H201 | 0.967288 |
| O11 | H202 | 0.965451 |
| O11 | C75 | 1.422444 |
| O12 | C76 | 1.398012 |
| O12 | H203 | 0.964063 |
| O13 | C84 | 1.220544 |
| O14 | C85 | 1.213608 |
| O15 | C89 | 1.417777 |
| O15 | H226 | 0.962887 |
| O16 | C91 | 1.214087 |
| O17 | C93 | 1.212551 |
| O18 | C99 | 1.221615 |
| O19 | C101 | 1.239356 |
| O20 | H252 | 0.963245 |
| O20 | C105 | 1.410666 |
| O21 | C113 | 1.353406 |
| O21 | H259 | 0.965501 |
| O22 | C116 | 1.216061 |
| O23 | C117 | 1.222073 |
| O24 | C123 | 1.218101 |
| O25 | C124 | 1.210467 |
| O26 | C136 | 1.409665 |
| O26 | H300 | 0.967212 |
| O27 | C155 | 1.320409 |
| O27 | C148 | 1.420669 |
| O28 | C135 | 1.210458 |
| O29 | C137 | 1.234751 |
| O30 | C142 | 1.355627 |
| O30 | H308 | 0.965290 |
| O31 | C143 | 1.221412 |
| O32 | C145 | 1.218175 |
| O33 | C153 | 1.226845 |
| O34 | C155 | 1.213673 |
| O35 | C159 | 1.352276 |
| O35 | H319 | 0.965274 |
| O36 | C162 | 1.211712 |
| O37 | C163 | 1.223350 |
| O38 | H320 | 0.965143 |
| O38 | C170 | 1.352932 |
| O39 | H324 | 0.970247 |
| O39 | C173 | 1.341139 |
| O40 | C174 | 1.229438 |
| O41 | C175 | 1.220318 |
| N42 | C85 | 1.344646 |
| N42 | H209 | 1.009345 |
| N42 | C83 | 1.448907 |
| N43 | C87 | 1.455406 |
| N43 | C84 | 1.341519 |
| N43 | H210 | 1.009104 |
| N44 | C93 | 1.351233 |
| N44 | H216 | 1.011074 |
| N44 | C86 | 1.450797 |
| N45 | C91 | 1.344642 |
| N45 | C96 | 1.448524 |
| N45 | H224 | 1.009033 |
| N46 | C95 | 1.462774 |
| N46 | H230 | 1.028310 |
| N46 | C101 | 1.320548 |
| N47 | H231 | 1.047854 |
| N47 | H232 | 1.019980 |
| N47 | H48 | 1.075681 |
| N47 | C94 | 1.485841 |
| N49 | C99 | 1.339718 |
| N49 | H236 | 1.013539 |
| N49 | C108 | 1.450494 |
| N50 | C102 | 1.455995 |
| N50 | H240 | 1.006864 |
| N50 | C116 | 1.353678 |
| N51 | C119 | 1.449407 |
| N51 | C117 | 1.334029 |
| N51 | H254 | 1.018604 |
| N52 | C124 | 1.349440 |
| N52 | C118 | 1.450826 |
| N52 | H258 | 1.006847 |
| N53 | C123 | 1.340710 |
| N53 | C132 | 1.447631 |
| N53 | H269 | 1.009796 |
| N54 | C135 | 1.346972 |
| N54 | C125 | 1.444140 |
| N54 | H275 | 1.014835 |
| N55 | C130 | 1.452669 |
| N55 | H277 | 1.009608 |
| N55 | C137 | 1.331201 |
| N56 | H282 | 1.013193 |
| N56 | C131 | 1.460552 |
| N56 | C145 | 1.347296 |
| N57 | C141 | 1.448778 |
| N57 | C153 | 1.326070 |
| N57 | H296 | 1.027477 |
| N58 | C143 | 1.338266 |
| N58 | C152 | 1.449493 |
| N58 | H298 | 1.018430 |
| N59 | H299 | 1.009969 |
| N59 | C146 | 1.445784 |
| N59 | C163 | 1.340507 |
| N60 | H61 | 1.075490 |
| N60 | H307 | 1.038027 |
| N60 | C149 | 1.478179 |
| N60 | H306 | 1.018277 |
| N62 | C164 | 1.437601 |
| N62 | H315 | 1.007617 |
| N62 | C175 | 1.366726 |
| N63 | C162 | 1.339277 |
| N63 | H317 | 1.021056 |
| N63 | H316 | 1.008844 |
| N64 | H322 | 1.008262 |
| N64 | H321 | 1.014428 |
| N64 | C174 | 1.327186 |
| C65 | C71 | 1.537148 |
| C65 | H183 | 1.100358 |
| C65 | C66 | 1.546359 |
| C66 | H184 | 1.097010 |
| C66 | C68 | 1.547033 |
| C67 | C69 | 1.531712 |
| C67 | H185 | 1.098120 |
| C68 | C72 | 1.534056 |
| C68 | H186 | 1.096886 |
| C69 | C70 | 1.533945 |
| C69 | H187 | 1.099378 |
| C70 | H188 | 1.099324 |
| C70 | C73 | 1.557848 |
| C71 | H189 | 1.102044 |
| C72 | C75 | 1.541330 |
| C72 | H190 | 1.099737 |
| C73 | C74 | 1.537605 |
| C73 | H191 | 1.093518 |
| C74 | H192 | 1.103088 |
| C74 | C76 | 1.542208 |
| C75 | H194 | 1.094381 |
| C75 | H193 | 1.091058 |
| C76 | H195 | 1.097754 |
| C76 | H196 | 1.091896 |
| C77 | C78 | 1.389466 |
| C77 | C79 | 1.390255 |
| C78 | H204 | 1.078251 |
| C78 | C81 | 1.383796 |
| C79 | H205 | 1.078520 |
| C79 | C82 | 1.381967 |
| C80 | C83 | 1.518392 |
| C80 | C81 | 1.387364 |
| C80 | C82 | 1.389664 |
| C81 | H206 | 1.078815 |
| C82 | H207 | 1.078784 |
| C83 | H208 | 1.094815 |
| C83 | C84 | 1.523053 |
| C85 | C86 | 1.528579 |
| C86 | C88 | 1.540029 |
| C86 | H211 | 1.098195 |
| C87 | C91 | 1.536549 |
| C87 | H212 | 1.096120 |
| C87 | C89 | 1.539660 |
| C88 | H213 | 1.090423 |
| C88 | C90 | 1.532778 |
| C88 | H214 | 1.089066 |
| C89 | C92 | 1.523117 |
| C89 | H215 | 1.099874 |
| C90 | H217 | 1.091300 |
| C90 | H218 | 1.088446 |
| C90 | C94 | 1.526165 |
| C92 | H221 | 1.087916 |
| C92 | H219 | 1.085290 |
| C92 | H220 | 1.087928 |
| C93 | C95 | 1.544662 |
| C94 | H222 | 1.090608 |
| C94 | H223 | 1.090525 |
| C95 | H225 | 1.095217 |
| C95 | C97 | 1.542069 |
| C96 | H227 | 1.099051 |
| C96 | C98 | 1.508683 |
| C96 | C99 | 1.532985 |
| C97 | H228 | 1.091167 |
| C97 | C100 | 1.501823 |
| C97 | H229 | 1.091986 |
| C98 | C104 | 1.386595 |
| C98 | C103 | 1.390908 |
| C100 | C106 | 1.390194 |
| C100 | C107 | 1.390384 |
| C101 | C102 | 1.532174 |
| C102 | C105 | 1.548596 |
| C102 | H233 | 1.094908 |
| C103 | H234 | 1.080236 |
| C103 | C109 | 1.378596 |
| C104 | C110 | 1.382388 |
| C104 | H235 | 1.079086 |
| C105 | H237 | 1.098421 |
| C105 | C114 | 1.527179 |
| C106 | C111 | 1.383911 |
| C106 | H238 | 1.080306 |
| C107 | C112 | 1.384416 |
| C107 | H239 | 1.081958 |
| C108 | C117 | 1.537359 |
| C108 | H242 | 1.094069 |
| C108 | H241 | 1.089093 |
| C109 | H243 | 1.077334 |
| C109 | C113 | 1.393353 |
| C110 | C113 | 1.391170 |
| C110 | H244 | 1.081167 |
| C111 | H245 | 1.079866 |
| C111 | C115 | 1.384772 |
| C112 | H246 | 1.078844 |
| C112 | C115 | 1.383419 |
| C114 | H248 | 1.085951 |
| C114 | H247 | 1.088254 |
| C114 | H249 | 1.087096 |
| C115 | H250 | 1.078535 |
| C116 | C118 | 1.528636 |
| C118 | H251 | 1.096879 |
| C118 | C122 | 1.520878 |
| C119 | C120 | 1.534604 |
| C119 | H253 | 1.100022 |
| C119 | C123 | 1.526364 |
| C120 | H256 | 1.092114 |
| C120 | H255 | 1.090468 |
| C120 | C121 | 1.539560 |
| C121 | H257 | 1.095469 |
| C121 | C126 | 1.527271 |
| C121 | C127 | 1.528430 |
| C122 | C129 | 1.387563 |
| C122 | C128 | 1.389748 |
| C124 | C125 | 1.539328 |
| C125 | C134 | 1.510210 |
| C125 | H260 | 1.094471 |
| C126 | H262 | 1.086851 |
| C126 | H263 | 1.087782 |
| C126 | H261 | 1.087516 |
| C127 | H265 | 1.087406 |
| C127 | H266 | 1.088091 |
| C127 | H264 | 1.088399 |
| C128 | C138 | 1.380593 |
| C128 | H267 | 1.080165 |
| C129 | H268 | 1.077882 |
| C129 | C139 | 1.380003 |
| C130 | C135 | 1.538448 |
| C130 | C136 | 1.538956 |
| C130 | H270 | 1.096458 |
| C131 | C137 | 1.535711 |
| C131 | C133 | 1.552338 |
| C131 | H271 | 1.096321 |
| C132 | C144 | 1.521904 |
| C132 | H272 | 1.099528 |
| C132 | C143 | 1.533827 |
| C133 | H273 | 1.088872 |
| C133 | C140 | 1.532099 |
| C133 | H274 | 1.091155 |
| C134 | C150 | 1.386920 |
| C134 | C151 | 1.392147 |
| C136 | C147 | 1.523838 |
| C136 | H276 | 1.095485 |
| C138 | C142 | 1.391153 |
| C138 | H280 | 1.081217 |
| C139 | C142 | 1.391376 |
| C139 | H281 | 1.077503 |
| C140 | H279 | 1.089341 |
| C140 | H278 | 1.088313 |
| C140 | C149 | 1.528022 |
| C141 | C154 | 1.513290 |
| C141 | H283 | 1.096021 |
| C141 | C145 | 1.530963 |
| C144 | H286 | 1.087632 |
| C144 | H285 | 1.085289 |
| C144 | H284 | 1.085457 |
| C146 | H287 | 1.094175 |
| C146 | C148 | 1.554601 |
| C146 | C153 | 1.541739 |
| C147 | H288 | 1.085561 |
| C147 | H289 | 1.086505 |
| C147 | H290 | 1.088929 |
| C148 | H291 | 1.093863 |
| C148 | C162 | 1.547091 |
| C149 | H292 | 1.090802 |
| C149 | H293 | 1.091758 |
| C150 | C156 | 1.382993 |
| C150 | H294 | 1.080009 |
| C151 | H295 | 1.079795 |
| C151 | C157 | 1.378299 |
| C152 | C155 | 1.544915 |
| C152 | H297 | 1.099673 |
| C152 | C158 | 1.521074 |
| C154 | C160 | 1.388262 |
| C154 | C161 | 1.388810 |
| C156 | H301 | 1.081250 |
| C156 | C159 | 1.390828 |
| C157 | H302 | 1.077968 |
| C157 | C159 | 1.394130 |
| C158 | C166 | 1.386486 |
| C158 | C167 | 1.393682 |
| C160 | H303 | 1.080319 |
| C160 | C168 | 1.381825 |
| C161 | C169 | 1.378798 |
| C161 | H304 | 1.079103 |
| C163 | C164 | 1.533201 |
| C164 | H305 | 1.097773 |
| C164 | C165 | 1.537713 |
| C165 | H309 | 1.088082 |
| C165 | C174 | 1.522981 |
| C165 | H310 | 1.090656 |
| C166 | H313 | 1.076910 |
| C166 | C171 | 1.381813 |
| C167 | C172 | 1.378570 |
| C167 | H314 | 1.079985 |
| C168 | H311 | 1.081659 |
| C168 | C170 | 1.391722 |
| C169 | H312 | 1.077190 |
| C169 | C170 | 1.392587 |
| C171 | C173 | 1.394069 |
| C172 | C173 | 1.392158 |
| C172 | H318 | 1.077812 |
| C175 | C176 | 1.467672 |
| C176 | H323 | 1.081292 |
| C176 | C177 | 1.341716 |
| C177 | C178 | 1.436909 |
| C177 | H325 | 1.083803 |
| C178 | H326 | 1.081794 |
| C178 | C179 | 1.336657 |
| C179 | C180 | 1.487940 |
| C179 | H327 | 1.082418 |
| C180 | C181 | 1.538161 |
| C180 | H328 | 1.091504 |
| C180 | H329 | 1.093392 |
| C181 | H330 | 1.091502 |
| C181 | H331 | 1.091803 |
| C181 | C182 | 1.523402 |
| C182 | H332 | 1.087060 |
| C182 | H333 | 1.087184 |
| C182 | H334 | 1.088078 |
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 | -559.4665831118 | Eh |
| SCC Energy | -566.02082247 | Eh |
| Isotropic ES | 1.304059023 | Eh |
| Anisotropic ES | -0.0608980714 | Eh |
| Anisotropic XC | 0.1068329141 | Eh |
| Dispersion | -0.4830845012 | Eh |
| Repulsion Energy | 6.5542393582 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0006085041 | Eh/Bohr |
| HOMO-LUMO Gap | 2.232594 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -31.3010 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -2.694 | -7.223 | 2.184 | 8.012 |
| full | -4.514 | -6.505 | 2.659 | 21.230 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 172.046 | -8.954 | -107.452 | -123.664 | -163.485 | -64.594 |
| q+dip | 177.496 | -8.340 | -111.334 | -120.800 | -185.671 | -66.162 |
| full | 174.379 | -6.880 | -105.995 | -120.972 | -188.575 | -68.383 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1418.243 | s |
| CPU time | 736.491 | s |
| End time | 2026-03-04T12:29:14.304 |
Report data
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