GENERAL INFO
| Title: | /AB-DB Phospho-glyco-lipids - Flavomycin -3 Phospho-glyco-lipids - Flavomycin -3 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499871 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C69H104N4O35P |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| P1 | O27 | 1.476764 |
| P1 | O28 | 1.485473 |
| P1 | O13 | 1.689396 |
| P1 | O25 | 1.668172 |
| O2 | C46 | 1.397542 |
| O2 | C41 | 1.413655 |
| O3 | C45 | 1.397748 |
| O3 | C44 | 1.411064 |
| O4 | C45 | 1.398494 |
| O4 | C48 | 1.433118 |
| O5 | C53 | 1.422644 |
| O5 | C46 | 1.400773 |
| O6 | C54 | 1.405730 |
| O6 | C56 | 1.417999 |
| O7 | C58 | 1.392342 |
| O7 | C50 | 1.420415 |
| O8 | H132 | 0.970498 |
| O8 | C42 | 1.392766 |
| O9 | C55 | 1.399148 |
| O9 | C61 | 1.393780 |
| O10 | C72 | 1.327320 |
| O10 | C51 | 1.435767 |
| O11 | H138 | 0.964724 |
| O11 | C49 | 1.406492 |
| O12 | C52 | 1.405270 |
| O12 | H140 | 1.001645 |
| O13 | C54 | 1.374840 |
| O14 | C67 | 1.421210 |
| O14 | C58 | 1.408839 |
| O15 | C70 | 1.421240 |
| O15 | C61 | 1.425354 |
| O16 | C60 | 1.412108 |
| O16 | H152 | 0.966418 |
| O17 | H156 | 0.981351 |
| O17 | C62 | 1.393790 |
| O18 | H157 | 0.986047 |
| O18 | C63 | 1.409283 |
| O19 | C64 | 1.245083 |
| O20 | H158 | 0.974093 |
| O20 | C65 | 1.399225 |
| O21 | H159 | 0.975119 |
| O21 | C68 | 1.410245 |
| O22 | C64 | 1.231733 |
| O23 | H160 | 0.977480 |
| O23 | C69 | 1.419043 |
| O24 | C66 | 1.228276 |
| O25 | C77 | 1.398922 |
| O26 | C71 | 1.224133 |
| O29 | C72 | 1.201005 |
| O30 | H164 | 0.971764 |
| O30 | C74 | 1.414124 |
| O31 | C75 | 1.232101 |
| O32 | C85 | 1.405752 |
| O32 | C79 | 1.425450 |
| O33 | C80 | 1.331374 |
| O33 | H172 | 0.979208 |
| O34 | C81 | 1.212810 |
| O35 | C84 | 1.242764 |
| O36 | C84 | 1.228924 |
| N37 | C43 | 1.447812 |
| N37 | C66 | 1.334961 |
| N37 | H126 | 1.015219 |
| N38 | C71 | 1.350409 |
| N38 | C47 | 1.439149 |
| N38 | H127 | 1.016359 |
| N39 | C78 | 1.412852 |
| N39 | H161 | 1.026353 |
| N39 | C75 | 1.329082 |
| N40 | C72 | 1.388875 |
| N40 | H163 | 1.006985 |
| N40 | H162 | 1.006618 |
| C41 | C42 | 1.557253 |
| C41 | C44 | 1.551760 |
| C41 | H110 | 1.099578 |
| C42 | C43 | 1.540290 |
| C42 | H111 | 1.086473 |
| C43 | H112 | 1.098404 |
| C43 | C45 | 1.556185 |
| C44 | H113 | 1.101096 |
| C44 | C55 | 1.547760 |
| C45 | H114 | 1.098385 |
| C46 | C47 | 1.533927 |
| C46 | H115 | 1.101406 |
| C47 | H116 | 1.096689 |
| C47 | C49 | 1.534641 |
| C48 | C51 | 1.527448 |
| C48 | H117 | 1.095680 |
| C48 | C54 | 1.556693 |
| C49 | H118 | 1.093883 |
| C49 | C50 | 1.554726 |
| C50 | C53 | 1.541759 |
| C50 | H119 | 1.103693 |
| C51 | H120 | 1.094884 |
| C51 | C52 | 1.553367 |
| C52 | C56 | 1.546578 |
| C52 | C57 | 1.537683 |
| C53 | C59 | 1.520525 |
| C53 | H121 | 1.095409 |
| C54 | H122 | 1.100720 |
| C55 | H123 | 1.098121 |
| C55 | H124 | 1.094610 |
| C56 | H125 | 1.100173 |
| C56 | C64 | 1.592683 |
| C57 | H130 | 1.085784 |
| C57 | H128 | 1.088185 |
| C57 | H129 | 1.088143 |
| C58 | C60 | 1.539169 |
| C58 | H131 | 1.100445 |
| C59 | H135 | 1.085764 |
| C59 | H133 | 1.087291 |
| C59 | H134 | 1.085828 |
| C60 | H136 | 1.094008 |
| C60 | C62 | 1.546040 |
| C61 | C63 | 1.528853 |
| C61 | H137 | 1.094421 |
| C62 | H139 | 1.100773 |
| C62 | C65 | 1.549609 |
| C63 | C68 | 1.530634 |
| C63 | H141 | 1.098946 |
| C65 | C67 | 1.552753 |
| C65 | H142 | 1.098909 |
| C66 | C73 | 1.515533 |
| C67 | C75 | 1.544017 |
| C67 | H143 | 1.097832 |
| C68 | H144 | 1.099971 |
| C68 | C69 | 1.535733 |
| C69 | C70 | 1.548115 |
| C69 | H145 | 1.097486 |
| C70 | H146 | 1.101076 |
| C70 | C74 | 1.540883 |
| C71 | C76 | 1.502373 |
| C73 | H148 | 1.086760 |
| C73 | H149 | 1.087008 |
| C73 | H147 | 1.087814 |
| C74 | H150 | 1.093308 |
| C74 | H151 | 1.094557 |
| C76 | H154 | 1.091261 |
| C76 | H153 | 1.086078 |
| C76 | H155 | 1.087690 |
| C77 | H166 | 1.094969 |
| C77 | H165 | 1.101731 |
| C77 | C79 | 1.533101 |
| C78 | C81 | 1.460692 |
| C78 | C80 | 1.356269 |
| C79 | H167 | 1.107460 |
| C79 | C84 | 1.598088 |
| C80 | C82 | 1.504960 |
| C81 | C83 | 1.517517 |
| C82 | C83 | 1.526386 |
| C82 | H168 | 1.095072 |
| C82 | H169 | 1.089057 |
| C83 | H171 | 1.092140 |
| C83 | H170 | 1.088589 |
| C85 | H174 | 1.105191 |
| C85 | C86 | 1.492337 |
| C85 | H173 | 1.102858 |
| C86 | H175 | 1.080585 |
| C86 | C87 | 1.327266 |
| C87 | C88 | 1.512660 |
| C87 | C89 | 1.502605 |
| C88 | C90 | 1.540334 |
| C88 | H177 | 1.093055 |
| C88 | H176 | 1.092372 |
| C89 | H180 | 1.091970 |
| C89 | H178 | 1.085391 |
| C89 | H179 | 1.091370 |
| C90 | C93 | 1.492161 |
| C90 | H181 | 1.091827 |
| C90 | H182 | 1.089454 |
| C91 | C94 | 1.514372 |
| C91 | C95 | 1.535302 |
| C91 | C96 | 1.535970 |
| C91 | C92 | 1.541977 |
| C92 | H183 | 1.093568 |
| C92 | H184 | 1.089380 |
| C92 | C97 | 1.533249 |
| C93 | H185 | 1.083267 |
| C93 | C94 | 1.326270 |
| C94 | H186 | 1.083977 |
| C95 | H188 | 1.087675 |
| C95 | H189 | 1.088271 |
| C95 | H187 | 1.089363 |
| C96 | H190 | 1.089720 |
| C96 | H192 | 1.084714 |
| C96 | H191 | 1.087560 |
| C97 | C98 | 1.503193 |
| C97 | H194 | 1.090943 |
| C97 | H193 | 1.089804 |
| C98 | C99 | 1.509930 |
| C98 | C100 | 1.323569 |
| C99 | H195 | 1.092160 |
| C99 | C101 | 1.498755 |
| C99 | H196 | 1.094338 |
| C100 | H197 | 1.076476 |
| C100 | H198 | 1.078181 |
| C101 | C102 | 1.329058 |
| C101 | H199 | 1.083009 |
| C102 | C103 | 1.505540 |
| C102 | C104 | 1.499774 |
| C103 | H201 | 1.091720 |
| C103 | C105 | 1.544184 |
| C103 | H200 | 1.092752 |
| C104 | H203 | 1.090581 |
| C104 | H202 | 1.089806 |
| C104 | H204 | 1.085856 |
| C105 | C106 | 1.494481 |
| C105 | H205 | 1.090502 |
| C105 | H206 | 1.093927 |
| C106 | C107 | 1.331095 |
| C106 | H207 | 1.083229 |
| C107 | C108 | 1.501520 |
| C107 | C109 | 1.500218 |
| C108 | H210 | 1.090023 |
| C108 | H209 | 1.086976 |
| C108 | H208 | 1.091204 |
| C109 | H212 | 1.089660 |
| C109 | H213 | 1.089825 |
| C109 | H211 | 1.085833 |
MOLECULAR INFO
| Charge: | -3 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge -3 --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 | -358.2272310727 | Eh |
| SCC Energy | -361.7018657107 | Eh |
| Isotropic ES | 1.3773289906 | Eh |
| Anisotropic ES | -0.064105835 | Eh |
| Anisotropic XC | 0.0150777961 | Eh |
| Dispersion | -0.2860853639 | Eh |
| Repulsion Energy | 3.474634638 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0008342189 | Eh/Bohr |
| HOMO-LUMO Gap | 0.176458 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -15.7879 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -12.276 | -13.111 | -0.067 | 17.961 |
| full | -11.043 | -13.297 | -1.400 | 44.077 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -103.210 | -19.249 | 55.027 | 51.068 | -38.596 | 48.183 |
| q+dip | -107.840 | 2.679 | 59.649 | 57.971 | -52.168 | 48.192 |
| full | -109.526 | 4.619 | 60.628 | 62.438 | -50.557 | 48.897 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 905.291 | s |
| CPU time | 904.092 | s |
| End time | 2026-02-09T15:42:03.691 |
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