GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - A47934 -1 Lipo-glyco-peptides - A47934 -1 opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500265 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C58H43Cl3N7O21S |
| Calculation type: | Geometry optimization (Solvation) |
| Method: | GFN2-xTB |
| Solvation model: | ALPB (water) |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C59 | 1.726541 |
| Cl2 | C72 | 1.735058 |
| Cl3 | C84 | 1.743803 |
| S4 | O22 | 1.618932 |
| S4 | O24 | 1.449583 |
| S4 | O23 | 1.452123 |
| S4 | O25 | 1.454239 |
| O5 | C36 | 1.403469 |
| O5 | H114 | 0.976276 |
| O6 | C65 | 1.383990 |
| O6 | C70 | 1.378674 |
| O7 | C39 | 1.221076 |
| O8 | C41 | 1.223495 |
| O9 | C45 | 1.218183 |
| O10 | C81 | 1.379154 |
| O10 | C67 | 1.370015 |
| O11 | C54 | 1.346500 |
| O11 | H124 | 0.974028 |
| O12 | H126 | 0.968044 |
| O12 | C57 | 1.358604 |
| O13 | C52 | 1.222544 |
| O14 | C56 | 1.219449 |
| O15 | C88 | 1.359935 |
| O15 | C80 | 1.373030 |
| O16 | C66 | 1.247877 |
| O17 | C68 | 1.355156 |
| O17 | H130 | 0.970947 |
| O18 | C71 | 1.355647 |
| O18 | H131 | 0.972075 |
| O19 | C66 | 1.236921 |
| O20 | C76 | 1.214939 |
| O21 | H133 | 0.969018 |
| O21 | C83 | 1.348697 |
| O22 | C90 | 1.381392 |
| N26 | C34 | 1.456007 |
| N26 | H96 | 1.010113 |
| N26 | C39 | 1.345519 |
| N27 | C35 | 1.453110 |
| N27 | C45 | 1.347965 |
| N27 | H98 | 1.011296 |
| N28 | C40 | 1.443849 |
| N28 | C41 | 1.331119 |
| N28 | H101 | 1.022311 |
| N29 | H103 | 1.009321 |
| N29 | C37 | 1.451113 |
| N29 | C52 | 1.339535 |
| N30 | H107 | 1.009320 |
| N30 | C46 | 1.453736 |
| N30 | C56 | 1.351879 |
| N31 | C76 | 1.344318 |
| N31 | C50 | 1.451087 |
| N31 | H113 | 1.008808 |
| N32 | H33 | 1.027042 |
| N32 | H129 | 1.029516 |
| N32 | C75 | 1.481272 |
| N32 | H128 | 1.030010 |
| C34 | H92 | 1.093257 |
| C34 | C41 | 1.545358 |
| C34 | C36 | 1.558041 |
| C35 | C38 | 1.521674 |
| C35 | C39 | 1.550329 |
| C35 | H93 | 1.092455 |
| C36 | H94 | 1.096581 |
| C36 | C47 | 1.517619 |
| C37 | C45 | 1.540625 |
| C37 | C49 | 1.514831 |
| C37 | H95 | 1.102943 |
| C38 | C48 | 1.392461 |
| C38 | C51 | 1.384863 |
| C40 | C42 | 1.508037 |
| C40 | C66 | 1.580292 |
| C40 | H97 | 1.097179 |
| C42 | C58 | 1.384509 |
| C42 | C43 | 1.399932 |
| C43 | C57 | 1.396223 |
| C43 | C44 | 1.483484 |
| C44 | C48 | 1.383824 |
| C44 | C54 | 1.401319 |
| C46 | C55 | 1.514889 |
| C46 | H99 | 1.096634 |
| C46 | C52 | 1.542315 |
| C47 | C63 | 1.390209 |
| C47 | C62 | 1.388593 |
| C48 | H100 | 1.077880 |
| C49 | C60 | 1.387735 |
| C49 | C61 | 1.384348 |
| C50 | H102 | 1.095750 |
| C50 | C56 | 1.535565 |
| C50 | C53 | 1.547800 |
| C51 | H104 | 1.074809 |
| C51 | C59 | 1.381757 |
| C53 | H106 | 1.087916 |
| C53 | C64 | 1.502401 |
| C53 | H105 | 1.089277 |
| C54 | C59 | 1.391894 |
| C55 | C74 | 1.390148 |
| C55 | C77 | 1.387366 |
| C57 | C69 | 1.388475 |
| C58 | H108 | 1.078300 |
| C58 | C68 | 1.391349 |
| C60 | H109 | 1.079663 |
| C60 | C65 | 1.386567 |
| C61 | H110 | 1.078241 |
| C61 | C67 | 1.389647 |
| C62 | H111 | 1.078278 |
| C62 | C72 | 1.381087 |
| C63 | C73 | 1.381307 |
| C63 | H112 | 1.076475 |
| C64 | C78 | 1.387528 |
| C64 | C79 | 1.391563 |
| C65 | C71 | 1.398476 |
| C67 | C71 | 1.398849 |
| C68 | C69 | 1.385496 |
| C69 | H115 | 1.078420 |
| C70 | C72 | 1.392768 |
| C70 | C73 | 1.387315 |
| C73 | H116 | 1.077918 |
| C74 | C80 | 1.390304 |
| C74 | H118 | 1.074896 |
| C75 | C76 | 1.549767 |
| C75 | H117 | 1.092804 |
| C75 | C82 | 1.517704 |
| C77 | H119 | 1.079023 |
| C77 | C83 | 1.394690 |
| C78 | H120 | 1.077924 |
| C78 | C84 | 1.382866 |
| C79 | H121 | 1.078568 |
| C79 | C85 | 1.378786 |
| C80 | C86 | 1.389282 |
| C81 | C85 | 1.389517 |
| C81 | C84 | 1.395585 |
| C82 | C89 | 1.385888 |
| C82 | C87 | 1.395386 |
| C83 | C86 | 1.389898 |
| C85 | H122 | 1.077742 |
| C86 | H123 | 1.079365 |
| C87 | H125 | 1.077427 |
| C87 | C88 | 1.389178 |
| C88 | C90 | 1.406324 |
| C89 | H127 | 1.077070 |
| C89 | C91 | 1.387674 |
| C90 | C91 | 1.380169 |
| C91 | H132 | 1.077482 |
MOLECULAR INFO
| Charge: | -1 |
| Unpaired electrons: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb A47934.xyz --opt extreme --cycles 10000 --charge -1 --uhf 1 --alpb water |
| coordinate file | A47934.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 | -269.5593446118 | Eh |
| SCC Energy | -272.6470593993 | Eh |
| Isotropic ES | 1.0686793984 | Eh |
| Anisotropic ES | -0.1070877216 | Eh |
| Anisotropic XC | 0.0287422381 | Eh |
| Dispersion | -0.2286007123 | Eh |
| Repulsion Energy | 3.0877147875 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0001733227 | Eh/Bohr |
| HOMO-LUMO Gap | 2.9407 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -29.2118 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 16.655 | -14.340 | 5.132 | 22.569 |
| full | 15.905 | -13.821 | 4.271 | 54.646 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -70.390 | -169.647 | 278.681 | 33.900 | 245.262 | -208.291 |
| q+dip | -89.010 | -142.130 | 259.700 | 8.185 | 241.664 | -170.690 |
| full | -88.199 | -138.252 | 261.521 | 7.509 | 242.525 | -173.322 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 53.687 | s |
| CPU time | 53.652 | s |
| End time | 2026-03-04T09:54:32.013 |
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