GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Bahlimycin +1 Lipo-glyco-peptides - Bahlimycin +1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500180 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H74Cl2N9O24 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C67 | 1.733497 |
| Cl2 | C96 | 1.721693 |
| O3 | C43 | 1.404486 |
| O3 | C40 | 1.421932 |
| O4 | C40 | 1.382193 |
| O4 | C48 | 1.418471 |
| O5 | C46 | 1.418670 |
| O5 | C47 | 1.396747 |
| O6 | C55 | 1.375349 |
| O6 | C47 | 1.419131 |
| O7 | C41 | 1.410438 |
| O7 | H126 | 0.967877 |
| O8 | H127 | 0.969507 |
| O8 | C42 | 1.404038 |
| O9 | C45 | 1.401972 |
| O9 | H128 | 0.969357 |
| O10 | C44 | 1.227964 |
| O11 | C51 | 1.417670 |
| O11 | H135 | 0.962797 |
| O12 | C65 | 1.371029 |
| O12 | C60 | 1.367893 |
| O13 | C54 | 1.217297 |
| O14 | C88 | 1.365909 |
| O14 | C64 | 1.382039 |
| O15 | C59 | 1.221597 |
| O16 | C71 | 1.214093 |
| O17 | C79 | 1.233411 |
| O18 | C82 | 1.353196 |
| O18 | H167 | 0.980502 |
| O19 | H168 | 0.963827 |
| O19 | C83 | 1.416349 |
| O20 | C84 | 1.356710 |
| O20 | H169 | 0.966772 |
| O21 | C79 | 1.224926 |
| O22 | C80 | 1.211593 |
| O23 | C93 | 1.358280 |
| O23 | H173 | 0.964722 |
| O24 | C89 | 1.208308 |
| O25 | C95 | 1.230981 |
| O26 | C102 | 1.214473 |
| N27 | H28 | 1.022610 |
| N27 | C38 | 1.503981 |
| N27 | H119 | 1.087886 |
| N27 | H118 | 1.021711 |
| N29 | H125 | 1.029509 |
| N29 | C59 | 1.333375 |
| N29 | C50 | 1.441645 |
| N30 | C54 | 1.352954 |
| N30 | H132 | 1.011129 |
| N30 | C63 | 1.441447 |
| N31 | C71 | 1.337481 |
| N31 | C56 | 1.450538 |
| N31 | H138 | 1.016644 |
| N32 | C80 | 1.354193 |
| N32 | H141 | 1.014668 |
| N32 | C61 | 1.450909 |
| N33 | H151 | 1.012423 |
| N33 | C89 | 1.346731 |
| N33 | C77 | 1.452054 |
| N34 | H155 | 1.010944 |
| N34 | C95 | 1.315150 |
| N34 | C78 | 1.451444 |
| N35 | C86 | 1.480482 |
| N35 | H36 | 1.104082 |
| N35 | H160 | 1.024809 |
| N35 | C103 | 1.465566 |
| N37 | C102 | 1.344655 |
| N37 | H175 | 1.005044 |
| N37 | H174 | 1.008634 |
| C38 | C39 | 1.522424 |
| C38 | C44 | 1.532071 |
| C38 | C49 | 1.521470 |
| C39 | H105 | 1.089004 |
| C39 | H104 | 1.090146 |
| C39 | C40 | 1.549722 |
| C40 | H106 | 1.101272 |
| C41 | H107 | 1.099007 |
| C41 | C45 | 1.532315 |
| C41 | C42 | 1.537053 |
| C42 | C46 | 1.535665 |
| C42 | H108 | 1.099728 |
| C43 | C52 | 1.531161 |
| C43 | H109 | 1.107003 |
| C43 | C44 | 1.497470 |
| C45 | C47 | 1.535829 |
| C45 | H110 | 1.101337 |
| C46 | H111 | 1.096803 |
| C46 | C51 | 1.539050 |
| C47 | H112 | 1.095954 |
| C48 | C53 | 1.507112 |
| C48 | H113 | 1.095349 |
| C48 | C50 | 1.555673 |
| C49 | H116 | 1.086886 |
| C49 | H115 | 1.088381 |
| C49 | H114 | 1.087725 |
| C50 | H117 | 1.097596 |
| C50 | C54 | 1.543082 |
| C51 | H120 | 1.095453 |
| C51 | H121 | 1.094686 |
| C52 | H123 | 1.086042 |
| C52 | H124 | 1.085746 |
| C52 | H122 | 1.084691 |
| C53 | C57 | 1.388203 |
| C53 | C58 | 1.387479 |
| C55 | C60 | 1.403250 |
| C55 | C64 | 1.391247 |
| C56 | H129 | 1.099111 |
| C56 | C66 | 1.509527 |
| C56 | C59 | 1.534229 |
| C57 | H130 | 1.079047 |
| C57 | C67 | 1.383931 |
| C58 | C68 | 1.379858 |
| C58 | H131 | 1.077854 |
| C60 | C69 | 1.389197 |
| C61 | H133 | 1.095029 |
| C61 | C62 | 1.518189 |
| C61 | C71 | 1.549340 |
| C62 | C70 | 1.383834 |
| C62 | C69 | 1.389807 |
| C63 | C72 | 1.498645 |
| C63 | H134 | 1.093291 |
| C63 | C79 | 1.625770 |
| C64 | C70 | 1.389061 |
| C65 | C67 | 1.396036 |
| C65 | C68 | 1.390353 |
| C66 | C75 | 1.390141 |
| C66 | C76 | 1.387301 |
| C68 | H136 | 1.078341 |
| C69 | H137 | 1.078784 |
| C70 | H139 | 1.077860 |
| C72 | C73 | 1.397376 |
| C72 | C81 | 1.388458 |
| C73 | C84 | 1.401755 |
| C73 | C74 | 1.487461 |
| C74 | C75 | 1.386293 |
| C74 | C82 | 1.407506 |
| C75 | H140 | 1.082996 |
| C76 | H142 | 1.079597 |
| C76 | C85 | 1.379686 |
| C77 | C80 | 1.542167 |
| C77 | C92 | 1.530482 |
| C77 | H143 | 1.093587 |
| C78 | H144 | 1.092753 |
| C78 | C83 | 1.542043 |
| C78 | C89 | 1.552895 |
| C81 | C93 | 1.388660 |
| C81 | H145 | 1.081654 |
| C82 | C85 | 1.390997 |
| C83 | H146 | 1.103338 |
| C83 | C90 | 1.515853 |
| C84 | C94 | 1.385668 |
| C85 | H147 | 1.078666 |
| C86 | C87 | 1.531834 |
| C86 | C95 | 1.555129 |
| C86 | H148 | 1.095071 |
| C87 | H150 | 1.093624 |
| C87 | H149 | 1.091016 |
| C87 | C91 | 1.538054 |
| C88 | C96 | 1.397803 |
| C88 | C97 | 1.389142 |
| C90 | C98 | 1.390903 |
| C90 | C99 | 1.386964 |
| C91 | C101 | 1.529429 |
| C91 | H152 | 1.098763 |
| C91 | C100 | 1.524802 |
| C92 | H153 | 1.093372 |
| C92 | C102 | 1.528941 |
| C92 | H154 | 1.090107 |
| C93 | C94 | 1.386619 |
| C94 | H156 | 1.076434 |
| C96 | C98 | 1.382771 |
| C97 | H157 | 1.077353 |
| C97 | C99 | 1.379260 |
| C98 | H158 | 1.078159 |
| C99 | H159 | 1.078209 |
| C100 | H161 | 1.086128 |
| C100 | H162 | 1.086283 |
| C100 | H163 | 1.086347 |
| C101 | H165 | 1.087495 |
| C101 | H166 | 1.086803 |
| C101 | H164 | 1.085828 |
| C103 | H170 | 1.088043 |
| C103 | H171 | 1.089399 |
| C103 | H172 | 1.088086 |
MOLECULAR INFO
| Charge: | 1 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +1 --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 | -311.8424202595 | Eh |
| SCC Energy | -315.3094974023 | Eh |
| Isotropic ES | 0.7637401299 | Eh |
| Anisotropic ES | -0.0336349034 | Eh |
| Anisotropic XC | 0.0413071493 | Eh |
| Dispersion | -0.2626188474 | Eh |
| Repulsion Energy | 3.4670771428 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0004223813 | Eh/Bohr |
| HOMO-LUMO Gap | 0.13405 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.9855 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -4.258 | 2.587 | 3.433 | 6.051 |
| full | -4.033 | 2.829 | 3.352 | 15.146 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -47.186 | -280.893 | -84.899 | -423.058 | 321.039 | 132.085 |
| q+dip | -28.118 | -281.052 | -70.759 | -421.711 | 333.148 | 98.878 |
| full | -28.529 | -280.900 | -73.219 | -421.367 | 330.851 | 101.748 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 496.548 | s |
| CPU time | 495.840 | s |
| End time | 2026-02-06T10:50:55.208 |
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