GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Vancomycin +1 Lipo-glyco-peptides - Vancomycin +1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500232 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H76Cl2N9O24 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C64 | 1.727088 |
| Cl2 | C66 | 1.747524 |
| O3 | C41 | 1.417169 |
| O3 | C42 | 1.417101 |
| O4 | C43 | 1.412760 |
| O4 | C41 | 1.382574 |
| O5 | C47 | 1.405507 |
| O5 | C48 | 1.412254 |
| O6 | H122 | 0.962357 |
| O6 | C39 | 1.411788 |
| O7 | H125 | 0.969250 |
| O7 | C44 | 1.391751 |
| O8 | C51 | 1.383354 |
| O8 | C47 | 1.397211 |
| O9 | H126 | 0.964175 |
| O9 | C46 | 1.406041 |
| O10 | H127 | 0.962601 |
| O10 | C50 | 1.409270 |
| O11 | C59 | 1.367415 |
| O11 | C52 | 1.370255 |
| O12 | C60 | 1.388202 |
| O12 | C53 | 1.378666 |
| O13 | C58 | 1.204068 |
| O14 | C61 | 1.212254 |
| O15 | C68 | 1.419947 |
| O15 | H158 | 0.962712 |
| O16 | H159 | 1.016517 |
| O16 | C71 | 1.385495 |
| O17 | C79 | 1.213772 |
| O18 | C81 | 1.204225 |
| O19 | C83 | 1.213029 |
| O20 | C86 | 1.248020 |
| O21 | C94 | 1.348635 |
| O21 | H175 | 0.969751 |
| O22 | C93 | 1.219362 |
| O23 | C98 | 1.361488 |
| O23 | H176 | 0.967459 |
| O24 | C100 | 1.239128 |
| O25 | C100 | 1.215654 |
| O26 | H177 | 0.966112 |
| O26 | C102 | 1.355717 |
| N27 | H28 | 1.056667 |
| N27 | C38 | 1.506441 |
| N27 | H117 | 1.022855 |
| N27 | H118 | 1.031120 |
| N29 | H131 | 1.015590 |
| N29 | C57 | 1.452543 |
| N29 | C61 | 1.345061 |
| N30 | H132 | 1.009931 |
| N30 | C62 | 1.452234 |
| N30 | C58 | 1.352884 |
| N31 | H145 | 1.009071 |
| N31 | C81 | 1.348182 |
| N31 | C63 | 1.450800 |
| N32 | C79 | 1.344106 |
| N32 | H148 | 1.013332 |
| N32 | C73 | 1.467496 |
| N33 | C69 | 1.451764 |
| N33 | C86 | 1.324501 |
| N33 | H149 | 1.013815 |
| N34 | C83 | 1.344230 |
| N34 | H157 | 1.015349 |
| N34 | C90 | 1.443301 |
| N35 | H36 | 1.021024 |
| N35 | C101 | 1.464918 |
| N35 | C82 | 1.480284 |
| N35 | H161 | 1.139846 |
| N37 | H172 | 1.007840 |
| N37 | H173 | 1.004881 |
| N37 | C93 | 1.339644 |
| C38 | C40 | 1.525531 |
| C38 | C45 | 1.521894 |
| C38 | C39 | 1.540772 |
| C39 | H104 | 1.101663 |
| C39 | C42 | 1.547054 |
| C40 | H106 | 1.088441 |
| C40 | H105 | 1.088956 |
| C40 | C41 | 1.545093 |
| C41 | H107 | 1.096859 |
| C42 | C49 | 1.529805 |
| C42 | H108 | 1.096517 |
| C43 | C44 | 1.539929 |
| C43 | H109 | 1.099215 |
| C43 | C47 | 1.550023 |
| C44 | H110 | 1.095679 |
| C44 | C46 | 1.551109 |
| C45 | H112 | 1.087076 |
| C45 | H111 | 1.086127 |
| C45 | H113 | 1.087589 |
| C46 | C48 | 1.540381 |
| C46 | H114 | 1.098459 |
| C47 | H115 | 1.110841 |
| C48 | C50 | 1.528710 |
| C48 | H116 | 1.101026 |
| C49 | H121 | 1.087022 |
| C49 | H120 | 1.087409 |
| C49 | H119 | 1.085884 |
| C50 | H123 | 1.097403 |
| C50 | H124 | 1.097445 |
| C51 | C53 | 1.399397 |
| C51 | C52 | 1.389837 |
| C52 | C54 | 1.385581 |
| C53 | C55 | 1.390860 |
| C54 | H128 | 1.074887 |
| C54 | C56 | 1.384055 |
| C55 | H129 | 1.080406 |
| C55 | C56 | 1.390623 |
| C56 | C57 | 1.520041 |
| C57 | C58 | 1.545325 |
| C57 | H130 | 1.099594 |
| C59 | C65 | 1.392472 |
| C59 | C64 | 1.394339 |
| C60 | C66 | 1.390092 |
| C60 | C67 | 1.387730 |
| C61 | C63 | 1.545460 |
| C62 | C78 | 1.511804 |
| C62 | H133 | 1.096238 |
| C62 | C79 | 1.548674 |
| C63 | C80 | 1.530779 |
| C63 | H134 | 1.097198 |
| C64 | C74 | 1.384714 |
| C65 | C75 | 1.378966 |
| C65 | H135 | 1.077553 |
| C66 | C76 | 1.379689 |
| C67 | C77 | 1.378076 |
| C67 | H136 | 1.078743 |
| C68 | C69 | 1.548917 |
| C68 | H138 | 1.097502 |
| C68 | C70 | 1.512697 |
| C69 | C81 | 1.547244 |
| C69 | H137 | 1.099241 |
| C70 | C74 | 1.390331 |
| C70 | C75 | 1.390180 |
| C71 | C73 | 1.562585 |
| C71 | H139 | 1.105411 |
| C71 | C72 | 1.513075 |
| C72 | C77 | 1.391816 |
| C72 | C76 | 1.390207 |
| C73 | H140 | 1.097665 |
| C73 | C83 | 1.557362 |
| C74 | H141 | 1.077848 |
| C75 | H142 | 1.077600 |
| C76 | H143 | 1.078542 |
| C77 | H144 | 1.077382 |
| C78 | C88 | 1.388504 |
| C78 | C85 | 1.390880 |
| C80 | H147 | 1.092892 |
| C80 | H146 | 1.089694 |
| C80 | C93 | 1.520850 |
| C82 | C84 | 1.534442 |
| C82 | H150 | 1.093840 |
| C82 | C86 | 1.549043 |
| C84 | C87 | 1.538819 |
| C84 | H152 | 1.093401 |
| C84 | H151 | 1.092082 |
| C85 | H153 | 1.079065 |
| C85 | C89 | 1.382265 |
| C87 | C97 | 1.527072 |
| C87 | C96 | 1.527276 |
| C87 | H154 | 1.095772 |
| C88 | C95 | 1.381018 |
| C88 | H155 | 1.080755 |
| C89 | C91 | 1.486728 |
| C89 | C94 | 1.402890 |
| C90 | H156 | 1.095176 |
| C90 | C92 | 1.506046 |
| C90 | C100 | 1.638092 |
| C91 | C92 | 1.403078 |
| C91 | C98 | 1.401144 |
| C92 | C99 | 1.386965 |
| C94 | C95 | 1.391535 |
| C95 | H160 | 1.078038 |
| C96 | H164 | 1.086817 |
| C96 | H163 | 1.087390 |
| C96 | H162 | 1.086050 |
| C97 | H167 | 1.087840 |
| C97 | H165 | 1.087865 |
| C97 | H166 | 1.086068 |
| C98 | C103 | 1.385652 |
| C99 | C102 | 1.389384 |
| C99 | H168 | 1.079190 |
| C101 | H171 | 1.089869 |
| C101 | H170 | 1.087941 |
| C101 | H169 | 1.087933 |
| C102 | C103 | 1.387717 |
| C103 | H174 | 1.076455 |
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 | -312.8227263423 | Eh |
| SCC Energy | -316.2837301219 | Eh |
| Isotropic ES | 0.7655984721 | Eh |
| Anisotropic ES | -0.0360844556 | Eh |
| Anisotropic XC | 0.0287659312 | Eh |
| Dispersion | -0.2643522723 | Eh |
| Repulsion Energy | 3.4610037796 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.000666341 | Eh/Bohr |
| HOMO-LUMO Gap | 0.135659 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -31.7632 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | -12.334 | 9.590 | -11.064 | 19.144 |
| full | -12.250 | 9.543 | -10.965 | 48.317 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -79.689 | 99.333 | 230.435 | -139.732 | -87.768 | -150.746 |
| q+dip | -99.425 | 82.365 | 234.501 | -143.065 | -81.748 | -135.075 |
| full | -101.704 | 84.792 | 236.323 | -142.953 | -81.138 | -134.619 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 505.873 | s |
| CPU time | 505.814 | s |
| End time | 2026-03-04T11:15:42.979 |
Report data
This HTML file
