GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A3 +2 Lipo-glyco-peptides - Ramoplanin A3 +2 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499988 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C120H158ClN21O40 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C171 | 1.745306 |
| O2 | C67 | 1.387613 |
| O2 | C65 | 1.424311 |
| O3 | C67 | 1.411968 |
| O3 | C74 | 1.413205 |
| O4 | C72 | 1.431486 |
| O4 | C71 | 1.392110 |
| O5 | H199 | 0.968551 |
| O5 | C66 | 1.394807 |
| O6 | C71 | 1.412761 |
| O6 | C77 | 1.370514 |
| O7 | C68 | 1.407618 |
| O7 | H200 | 0.966711 |
| O8 | H201 | 0.965267 |
| O8 | C69 | 1.403439 |
| O9 | H202 | 0.972608 |
| O9 | C70 | 1.405962 |
| O10 | H203 | 0.964659 |
| O10 | C73 | 1.403986 |
| O11 | C75 | 1.401444 |
| O11 | H204 | 0.965202 |
| O12 | H205 | 0.976560 |
| O12 | C76 | 1.407710 |
| O13 | C84 | 1.209530 |
| O14 | C85 | 1.239094 |
| O15 | C89 | 1.415076 |
| O15 | H228 | 0.975988 |
| O16 | C91 | 1.223416 |
| O17 | C93 | 1.218324 |
| O18 | C99 | 1.214495 |
| O19 | C101 | 1.226433 |
| O20 | C105 | 1.413396 |
| O20 | H254 | 0.963296 |
| O21 | C113 | 1.352786 |
| O21 | H260 | 0.965122 |
| O22 | C116 | 1.215848 |
| O23 | C117 | 1.218796 |
| O24 | C123 | 1.223293 |
| O25 | C124 | 1.212818 |
| O26 | C136 | 1.415743 |
| O26 | H302 | 0.962487 |
| O27 | C150 | 1.425729 |
| O27 | C155 | 1.333198 |
| O28 | C135 | 1.250570 |
| O29 | C139 | 1.206208 |
| O30 | H307 | 0.964904 |
| O30 | C141 | 1.351502 |
| O31 | C143 | 1.218835 |
| O32 | C145 | 1.231576 |
| O33 | C153 | 1.220601 |
| O34 | C155 | 1.199514 |
| O35 | H321 | 0.965268 |
| O35 | C159 | 1.357888 |
| O36 | C160 | 1.221265 |
| O37 | C163 | 1.218799 |
| O38 | C170 | 1.350786 |
| O38 | H322 | 0.965250 |
| O39 | H326 | 0.971565 |
| O39 | C173 | 1.358937 |
| O40 | C174 | 1.213201 |
| O41 | C175 | 1.234067 |
| N42 | C85 | 1.321016 |
| N42 | H211 | 1.017173 |
| N42 | C83 | 1.461515 |
| N43 | C84 | 1.350288 |
| N43 | H212 | 1.008118 |
| N43 | C87 | 1.449038 |
| N44 | C86 | 1.439755 |
| N44 | H218 | 1.006975 |
| N44 | C93 | 1.351953 |
| N45 | H226 | 1.020360 |
| N45 | C96 | 1.461428 |
| N45 | C91 | 1.336838 |
| N46 | C101 | 1.334773 |
| N46 | H232 | 1.019556 |
| N46 | C95 | 1.450039 |
| N47 | H48 | 1.033313 |
| N47 | H233 | 1.039454 |
| N47 | C94 | 1.480530 |
| N47 | H234 | 1.074811 |
| N49 | C99 | 1.350277 |
| N49 | H238 | 1.007499 |
| N49 | C108 | 1.451019 |
| N50 | H242 | 1.010084 |
| N50 | C116 | 1.344615 |
| N50 | C102 | 1.460660 |
| N51 | H256 | 1.019192 |
| N51 | C117 | 1.340663 |
| N51 | C119 | 1.449273 |
| N52 | C118 | 1.454183 |
| N52 | C124 | 1.332699 |
| N52 | H261 | 1.008663 |
| N53 | C131 | 1.454298 |
| N53 | C123 | 1.340418 |
| N53 | H271 | 1.008638 |
| N54 | H275 | 1.028965 |
| N54 | C135 | 1.311372 |
| N54 | C125 | 1.441607 |
| N55 | H279 | 1.007094 |
| N55 | C139 | 1.355764 |
| N55 | C130 | 1.449769 |
| N56 | C132 | 1.452193 |
| N56 | H284 | 1.008320 |
| N56 | C145 | 1.339204 |
| N57 | H300 | 1.020351 |
| N57 | C143 | 1.335695 |
| N57 | C151 | 1.447003 |
| N58 | C153 | 1.339757 |
| N58 | H299 | 1.025570 |
| N58 | C142 | 1.448864 |
| N59 | H301 | 1.022201 |
| N59 | C146 | 1.442494 |
| N59 | C163 | 1.338824 |
| N60 | H61 | 1.043720 |
| N60 | H310 | 1.081179 |
| N60 | H309 | 1.022911 |
| N60 | C152 | 1.482411 |
| N62 | C175 | 1.351899 |
| N62 | C164 | 1.444131 |
| N62 | H317 | 1.008845 |
| N63 | H319 | 1.014442 |
| N63 | H318 | 1.010666 |
| N63 | C160 | 1.326738 |
| N64 | H323 | 1.007557 |
| N64 | H324 | 1.004448 |
| N64 | C174 | 1.345084 |
| C65 | H185 | 1.095294 |
| C65 | C71 | 1.543798 |
| C65 | C66 | 1.546140 |
| C66 | H186 | 1.093697 |
| C66 | C68 | 1.540089 |
| C67 | H187 | 1.107523 |
| C67 | C69 | 1.549481 |
| C68 | H188 | 1.093669 |
| C68 | C72 | 1.531823 |
| C69 | H189 | 1.097835 |
| C69 | C70 | 1.545486 |
| C70 | H190 | 1.101887 |
| C70 | C73 | 1.540180 |
| C71 | H191 | 1.099648 |
| C72 | H192 | 1.096592 |
| C72 | C75 | 1.535936 |
| C73 | C74 | 1.546731 |
| C73 | H193 | 1.100610 |
| C74 | H194 | 1.101683 |
| C74 | C76 | 1.528192 |
| C75 | H195 | 1.091131 |
| C75 | H196 | 1.097754 |
| C76 | H198 | 1.097527 |
| C76 | H197 | 1.094379 |
| C77 | C78 | 1.391128 |
| C77 | C79 | 1.392121 |
| C78 | C81 | 1.381418 |
| C78 | H206 | 1.078903 |
| C79 | H207 | 1.078653 |
| C79 | C82 | 1.379765 |
| C80 | C83 | 1.501598 |
| C80 | C81 | 1.386931 |
| C80 | C82 | 1.390040 |
| C81 | H208 | 1.079949 |
| C82 | H209 | 1.076870 |
| C83 | H210 | 1.098159 |
| C83 | C84 | 1.550424 |
| C85 | C86 | 1.528018 |
| C86 | C88 | 1.538612 |
| C86 | H213 | 1.098523 |
| C87 | C91 | 1.532031 |
| C87 | C89 | 1.550410 |
| C87 | H214 | 1.093031 |
| C88 | H216 | 1.091780 |
| C88 | H215 | 1.091835 |
| C88 | C90 | 1.533830 |
| C89 | C92 | 1.527848 |
| C89 | H217 | 1.093466 |
| C90 | H219 | 1.089594 |
| C90 | C94 | 1.532478 |
| C90 | H220 | 1.089833 |
| C92 | H223 | 1.085297 |
| C92 | H222 | 1.087947 |
| C92 | H221 | 1.087288 |
| C93 | C95 | 1.525903 |
| C94 | H225 | 1.088369 |
| C94 | H224 | 1.090761 |
| C95 | C97 | 1.534402 |
| C95 | H227 | 1.096396 |
| C96 | C99 | 1.533167 |
| C96 | H229 | 1.096308 |
| C96 | C98 | 1.509966 |
| C97 | H231 | 1.091552 |
| C97 | H230 | 1.091951 |
| C97 | C100 | 1.505091 |
| C98 | C104 | 1.387241 |
| C98 | C103 | 1.390705 |
| C100 | C106 | 1.388965 |
| C100 | C107 | 1.389156 |
| C101 | C102 | 1.529275 |
| C102 | H235 | 1.092720 |
| C102 | C105 | 1.538207 |
| C103 | C109 | 1.378647 |
| C103 | H236 | 1.078571 |
| C104 | H237 | 1.079873 |
| C104 | C110 | 1.382375 |
| C105 | H239 | 1.098903 |
| C105 | C114 | 1.526674 |
| C106 | C111 | 1.383309 |
| C106 | H240 | 1.081375 |
| C107 | C112 | 1.384424 |
| C107 | H241 | 1.080553 |
| C108 | C117 | 1.538425 |
| C108 | H244 | 1.089465 |
| C108 | H243 | 1.092994 |
| C109 | C113 | 1.393345 |
| C109 | H245 | 1.078156 |
| C110 | H246 | 1.081487 |
| C110 | C113 | 1.391034 |
| C111 | C115 | 1.384813 |
| C111 | H247 | 1.079413 |
| C112 | C115 | 1.384222 |
| C112 | H248 | 1.079443 |
| C114 | H249 | 1.087610 |
| C114 | H250 | 1.086175 |
| C114 | H251 | 1.087603 |
| C115 | H252 | 1.079023 |
| C116 | C118 | 1.536667 |
| C118 | C122 | 1.511927 |
| C118 | H253 | 1.095865 |
| C119 | C123 | 1.524900 |
| C119 | C120 | 1.532555 |
| C119 | H255 | 1.099876 |
| C120 | H257 | 1.092238 |
| C120 | H258 | 1.090576 |
| C120 | C121 | 1.537350 |
| C121 | C127 | 1.527975 |
| C121 | H259 | 1.095539 |
| C121 | C126 | 1.527358 |
| C122 | C128 | 1.388210 |
| C122 | C129 | 1.391551 |
| C124 | C125 | 1.557323 |
| C125 | H262 | 1.093154 |
| C125 | C134 | 1.514526 |
| C126 | H265 | 1.087583 |
| C126 | H264 | 1.087264 |
| C126 | H263 | 1.086654 |
| C127 | H268 | 1.087366 |
| C127 | H267 | 1.086862 |
| C127 | H266 | 1.087749 |
| C128 | C137 | 1.384033 |
| C128 | H269 | 1.080607 |
| C129 | C138 | 1.377470 |
| C129 | H270 | 1.079068 |
| C130 | H272 | 1.099720 |
| C130 | C136 | 1.553872 |
| C130 | C135 | 1.527871 |
| C131 | H274 | 1.097604 |
| C131 | C143 | 1.538790 |
| C131 | C144 | 1.518660 |
| C132 | C133 | 1.542198 |
| C132 | H273 | 1.097438 |
| C132 | C139 | 1.546200 |
| C133 | C140 | 1.534722 |
| C133 | H277 | 1.091877 |
| C133 | H276 | 1.091823 |
| C134 | C147 | 1.389164 |
| C134 | C148 | 1.389433 |
| C136 | C149 | 1.526836 |
| C136 | H278 | 1.093986 |
| C137 | H280 | 1.081799 |
| C137 | C141 | 1.390016 |
| C138 | C141 | 1.394556 |
| C138 | H281 | 1.077420 |
| C140 | C152 | 1.526486 |
| C140 | H283 | 1.090215 |
| C140 | H282 | 1.090015 |
| C142 | C154 | 1.508455 |
| C142 | C145 | 1.509468 |
| C142 | H285 | 1.103388 |
| C144 | H286 | 1.085844 |
| C144 | H287 | 1.086672 |
| C144 | H288 | 1.087722 |
| C146 | C150 | 1.549910 |
| C146 | C153 | 1.541521 |
| C146 | H289 | 1.097860 |
| C147 | C156 | 1.382305 |
| C147 | H293 | 1.077844 |
| C148 | H294 | 1.079158 |
| C148 | C157 | 1.379453 |
| C149 | H290 | 1.087937 |
| C149 | H292 | 1.084937 |
| C149 | H291 | 1.087230 |
| C150 | H295 | 1.097869 |
| C150 | C160 | 1.542497 |
| C151 | C155 | 1.530758 |
| C151 | H298 | 1.098795 |
| C151 | C158 | 1.505807 |
| C152 | H297 | 1.087726 |
| C152 | H296 | 1.091755 |
| C154 | C162 | 1.387455 |
| C154 | C161 | 1.390272 |
| C156 | C159 | 1.389861 |
| C156 | H303 | 1.081054 |
| C157 | C159 | 1.390956 |
| C157 | H304 | 1.076588 |
| C158 | C166 | 1.392180 |
| C158 | C165 | 1.388226 |
| C161 | C168 | 1.377594 |
| C161 | H305 | 1.080032 |
| C162 | H306 | 1.079857 |
| C162 | C169 | 1.381613 |
| C163 | C164 | 1.535550 |
| C164 | H308 | 1.100489 |
| C164 | C167 | 1.535587 |
| C165 | C171 | 1.383474 |
| C165 | H311 | 1.078179 |
| C166 | H312 | 1.079418 |
| C166 | C172 | 1.381891 |
| C167 | C174 | 1.521777 |
| C167 | H314 | 1.089294 |
| C167 | H313 | 1.090975 |
| C168 | H315 | 1.078024 |
| C168 | C170 | 1.394146 |
| C169 | C170 | 1.391240 |
| C169 | H316 | 1.081215 |
| C171 | C173 | 1.396406 |
| C172 | H320 | 1.077799 |
| C172 | C173 | 1.391113 |
| C175 | C176 | 1.465002 |
| C176 | C177 | 1.345028 |
| C176 | H325 | 1.082068 |
| C177 | C181 | 1.435951 |
| C177 | H327 | 1.084962 |
| C178 | C184 | 1.527440 |
| C178 | C179 | 1.532687 |
| C178 | H328 | 1.095211 |
| C178 | C183 | 1.530271 |
| C179 | C180 | 1.536869 |
| C179 | H329 | 1.092984 |
| C179 | H330 | 1.092085 |
| C180 | H331 | 1.089149 |
| C180 | H332 | 1.092733 |
| C180 | C182 | 1.488724 |
| C181 | C182 | 1.337986 |
| C181 | H333 | 1.077683 |
| C182 | H334 | 1.083685 |
| C183 | H335 | 1.088182 |
| C183 | H336 | 1.088343 |
| C183 | H337 | 1.089690 |
| C184 | H339 | 1.085839 |
| C184 | H340 | 1.088339 |
| C184 | H338 | 1.089196 |
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 | -565.8192537208 | Eh |
| SCC Energy | -572.4622819537 | Eh |
| Isotropic ES | 1.3227906679 | Eh |
| Anisotropic ES | -0.087503456 | Eh |
| Anisotropic XC | 0.1052928774 | Eh |
| Dispersion | -0.4880589451 | Eh |
| Repulsion Energy | 6.6430282329 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0007299451 | Eh/Bohr |
| HOMO-LUMO Gap | 1.958901 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -32.3496 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -0.077 | 3.010 | -4.267 | 5.222 |
| full | 0.498 | 2.342 | -3.640 | 11.073 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 118.075 | 62.864 | -126.297 | 33.875 | -66.999 | 8.222 |
| q+dip | 134.861 | 54.838 | -131.833 | 52.716 | -70.325 | -3.028 |
| full | 135.545 | 54.528 | -133.788 | 53.181 | -73.728 | -1.757 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1127.215 | s |
| CPU time | 1126.391 | s |
| End time | 2026-02-09T12:47:37.469 |
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