GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - A47934 -1 Lipo-glyco-peptides - A47934 -1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500266 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C58H43Cl3N7O21S |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C59 | 1.731860 |
| Cl2 | C72 | 1.723177 |
| Cl3 | C84 | 1.721092 |
| S4 | O25 | 1.443381 |
| S4 | O23 | 1.451537 |
| S4 | O24 | 1.429919 |
| S4 | O22 | 1.748006 |
| O5 | C36 | 1.392525 |
| O5 | H114 | 0.974022 |
| O6 | C65 | 1.385719 |
| O6 | C70 | 1.384492 |
| O7 | C39 | 1.210549 |
| O8 | C41 | 1.216954 |
| O9 | C45 | 1.201423 |
| O10 | C67 | 1.377077 |
| O10 | C81 | 1.363858 |
| O11 | C54 | 1.343474 |
| O11 | H124 | 0.968626 |
| O12 | H126 | 0.965585 |
| O12 | C57 | 1.364200 |
| O13 | C52 | 1.211338 |
| O14 | C56 | 1.212811 |
| O15 | C88 | 1.351944 |
| O15 | C80 | 1.370162 |
| O16 | C66 | 1.233348 |
| O17 | H130 | 0.964541 |
| O17 | C68 | 1.366512 |
| O18 | C71 | 1.359423 |
| O18 | H131 | 0.968368 |
| O19 | C66 | 1.217678 |
| O20 | C76 | 1.244667 |
| O21 | C83 | 1.345484 |
| O21 | H133 | 0.965903 |
| O22 | C90 | 1.322288 |
| N26 | H96 | 1.008894 |
| N26 | C34 | 1.456940 |
| N26 | C39 | 1.348756 |
| N27 | C35 | 1.455568 |
| N27 | H98 | 1.010322 |
| N27 | C45 | 1.360841 |
| N28 | C40 | 1.440824 |
| N28 | H101 | 1.034534 |
| N28 | C41 | 1.326073 |
| N29 | H103 | 1.008609 |
| N29 | C37 | 1.450820 |
| N29 | C52 | 1.340034 |
| N30 | C56 | 1.337796 |
| N30 | C46 | 1.454370 |
| N30 | H107 | 1.011399 |
| N31 | C50 | 1.456090 |
| N31 | C76 | 1.330976 |
| N31 | H113 | 1.011291 |
| N32 | H33 | 1.029127 |
| N32 | C75 | 1.499471 |
| N32 | H128 | 1.018906 |
| N32 | H129 | 1.086512 |
| C34 | H92 | 1.097038 |
| C34 | C36 | 1.548739 |
| C34 | C41 | 1.559359 |
| C35 | C39 | 1.552471 |
| C35 | H93 | 1.096222 |
| C35 | C38 | 1.520454 |
| C36 | H94 | 1.099334 |
| C36 | C47 | 1.520373 |
| C37 | C45 | 1.546947 |
| C37 | H95 | 1.100821 |
| C37 | C49 | 1.513907 |
| C38 | C51 | 1.386203 |
| C38 | C48 | 1.393794 |
| C40 | C42 | 1.495132 |
| C40 | C66 | 1.642466 |
| C40 | H97 | 1.094248 |
| C42 | C58 | 1.388309 |
| C42 | C43 | 1.402247 |
| C43 | C57 | 1.393252 |
| C43 | C44 | 1.483773 |
| C44 | C54 | 1.400390 |
| C44 | C48 | 1.383232 |
| C46 | C55 | 1.513522 |
| C46 | C52 | 1.549894 |
| C46 | H99 | 1.096981 |
| C47 | C62 | 1.389624 |
| C47 | C63 | 1.389588 |
| C48 | H100 | 1.080063 |
| C49 | C60 | 1.388316 |
| C49 | C61 | 1.384753 |
| C50 | H102 | 1.093367 |
| C50 | C53 | 1.541749 |
| C50 | C56 | 1.553373 |
| C51 | C59 | 1.382439 |
| C51 | H104 | 1.074841 |
| C53 | H105 | 1.092016 |
| C53 | C64 | 1.505638 |
| C53 | H106 | 1.089117 |
| C54 | C59 | 1.392740 |
| C55 | C77 | 1.386248 |
| C55 | C74 | 1.387216 |
| C57 | C69 | 1.387688 |
| C58 | H108 | 1.077396 |
| C58 | C68 | 1.387087 |
| C60 | C65 | 1.385717 |
| C60 | H109 | 1.079634 |
| C61 | C67 | 1.390176 |
| C61 | H110 | 1.078150 |
| C62 | C72 | 1.381701 |
| C62 | H111 | 1.078692 |
| C63 | C73 | 1.380476 |
| C63 | H112 | 1.077726 |
| C64 | C79 | 1.390877 |
| C64 | C78 | 1.386564 |
| C65 | C71 | 1.398733 |
| C67 | C71 | 1.395963 |
| C68 | C69 | 1.385715 |
| C69 | H115 | 1.080710 |
| C70 | C72 | 1.391702 |
| C70 | C73 | 1.386576 |
| C73 | H116 | 1.080413 |
| C74 | C80 | 1.393431 |
| C74 | H118 | 1.077759 |
| C75 | C82 | 1.499228 |
| C75 | C76 | 1.546392 |
| C75 | H117 | 1.092965 |
| C77 | H119 | 1.078040 |
| C77 | C83 | 1.393852 |
| C78 | H120 | 1.078722 |
| C78 | C84 | 1.384914 |
| C79 | H121 | 1.080195 |
| C79 | C85 | 1.378851 |
| C80 | C86 | 1.387343 |
| C81 | C85 | 1.389824 |
| C81 | C84 | 1.400907 |
| C82 | C89 | 1.383340 |
| C82 | C87 | 1.397731 |
| C83 | C86 | 1.391994 |
| C85 | H122 | 1.078407 |
| C86 | H123 | 1.079083 |
| C87 | H125 | 1.080454 |
| C87 | C88 | 1.379443 |
| C88 | C90 | 1.420378 |
| C89 | C91 | 1.385134 |
| C89 | H127 | 1.080018 |
| C90 | C91 | 1.389581 |
| C91 | H132 | 1.076529 |
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 | -269.302509818 | Eh |
| SCC Energy | -272.4047511821 | Eh |
| Isotropic ES | 0.6807755747 | Eh |
| Anisotropic ES | -0.0311380223 | Eh |
| Anisotropic XC | 0.0261837957 | Eh |
| Dispersion | -0.2305579154 | Eh |
| Repulsion Energy | 3.1022413641 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0003681305 | Eh/Bohr |
| HOMO-LUMO Gap | 0.139146 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -27.2677 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 11.637 | -6.335 | 5.828 | 14.475 |
| full | 11.523 | -6.999 | 6.146 | 37.661 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -93.998 | -71.427 | 81.176 | 37.080 | 94.562 | 12.822 |
| q+dip | -115.933 | -64.904 | 83.966 | 25.605 | 92.661 | 31.967 |
| full | -116.536 | -62.102 | 87.089 | 26.505 | 93.200 | 29.447 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 269.576 | s |
| CPU time | 269.540 | s |
| End time | 2026-03-04T09:59:01.593 |
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