GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Daptomycin -3 Lipo-glyco-peptides - Daptomycin -3 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500273 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C72H98N17O26 |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| O1 | C68 | 1.349659 |
| O1 | C58 | 1.429893 |
| O2 | C48 | 1.220212 |
| O3 | C63 | 1.223416 |
| O4 | C72 | 1.235211 |
| O5 | C67 | 1.212982 |
| O6 | C68 | 1.195610 |
| O7 | C70 | 1.226369 |
| O8 | C72 | 1.235886 |
| O9 | C73 | 1.213987 |
| O10 | C75 | 1.236567 |
| O11 | H194 | 0.980346 |
| O11 | C83 | 1.397001 |
| O12 | C78 | 1.227196 |
| O13 | C81 | 1.214818 |
| O14 | C92 | 1.221613 |
| O15 | C99 | 1.250892 |
| O16 | C94 | 1.219620 |
| O17 | C95 | 1.219629 |
| O18 | C98 | 1.238535 |
| O19 | C99 | 1.250646 |
| O20 | C105 | 1.216929 |
| O21 | C109 | 1.213991 |
| O22 | C111 | 1.228773 |
| O23 | C115 | 1.224784 |
| O24 | C115 | 1.257714 |
| O25 | C116 | 1.252119 |
| O26 | C116 | 1.225588 |
| N27 | H125 | 1.007163 |
| N27 | C63 | 1.339947 |
| N27 | C46 | 1.464560 |
| N28 | H135 | 1.026608 |
| N28 | C50 | 1.435283 |
| N28 | C48 | 1.345107 |
| N29 | C51 | 1.448136 |
| N29 | C70 | 1.346207 |
| N29 | H147 | 1.015466 |
| N30 | H152 | 1.018442 |
| N30 | C57 | 1.450190 |
| N30 | C73 | 1.343411 |
| N31 | H153 | 1.015347 |
| N31 | C64 | 1.447830 |
| N31 | C67 | 1.348536 |
| N32 | C78 | 1.325441 |
| N32 | C69 | 1.451936 |
| N32 | H160 | 1.021350 |
| N33 | C77 | 1.372406 |
| N33 | H165 | 1.005051 |
| N33 | C76 | 1.363948 |
| N34 | C65 | 1.446605 |
| N34 | H169 | 1.067345 |
| N34 | C98 | 1.321836 |
| N35 | C88 | 1.443081 |
| N35 | H173 | 1.027778 |
| N35 | C75 | 1.323187 |
| N36 | H182 | 1.016389 |
| N36 | C84 | 1.452653 |
| N36 | C94 | 1.341698 |
| N37 | H186 | 1.061522 |
| N37 | C92 | 1.330541 |
| N37 | C97 | 1.450220 |
| N38 | C106 | 1.450286 |
| N38 | H197 | 1.010928 |
| N38 | C105 | 1.358388 |
| N39 | H198 | 1.014194 |
| N39 | C109 | 1.343662 |
| N39 | C102 | 1.434154 |
| N40 | H201 | 1.008457 |
| N40 | H202 | 1.021756 |
| N40 | C95 | 1.340452 |
| N41 | C111 | 1.328512 |
| N41 | H203 | 1.012878 |
| N41 | C107 | 1.462758 |
| N42 | C100 | 1.471600 |
| N42 | H207 | 1.112802 |
| N42 | H208 | 1.022425 |
| N42 | H43 | 1.040867 |
| N44 | H212 | 1.004630 |
| N44 | C101 | 1.368140 |
| N44 | H213 | 1.013147 |
| C45 | H117 | 1.097286 |
| C45 | C47 | 1.527525 |
| C45 | C49 | 1.522411 |
| C45 | C46 | 1.556994 |
| C46 | H118 | 1.096409 |
| C46 | C48 | 1.522553 |
| C47 | H119 | 1.092085 |
| C47 | C72 | 1.599297 |
| C47 | H120 | 1.092581 |
| C49 | H123 | 1.088525 |
| C49 | H122 | 1.089353 |
| C49 | H121 | 1.086615 |
| C50 | C62 | 1.532368 |
| C50 | C68 | 1.523110 |
| C50 | H124 | 1.103741 |
| C51 | H126 | 1.098343 |
| C51 | C55 | 1.532612 |
| C51 | C67 | 1.538212 |
| C52 | H127 | 1.093204 |
| C52 | C54 | 1.528331 |
| C52 | H128 | 1.093155 |
| C52 | C53 | 1.529619 |
| C53 | H129 | 1.094262 |
| C53 | H130 | 1.090470 |
| C53 | C56 | 1.533383 |
| C54 | H131 | 1.090901 |
| C54 | H132 | 1.091644 |
| C54 | C59 | 1.533157 |
| C55 | H134 | 1.091217 |
| C55 | C61 | 1.493201 |
| C55 | H133 | 1.090172 |
| C56 | H137 | 1.091697 |
| C56 | H136 | 1.092765 |
| C56 | C60 | 1.535452 |
| C57 | H138 | 1.091615 |
| C57 | C58 | 1.558049 |
| C57 | C75 | 1.536022 |
| C58 | C74 | 1.523294 |
| C58 | H139 | 1.098965 |
| C59 | C66 | 1.527990 |
| C59 | H141 | 1.091826 |
| C59 | H140 | 1.093460 |
| C60 | H142 | 1.091970 |
| C60 | C70 | 1.509327 |
| C60 | H143 | 1.089108 |
| C61 | C77 | 1.366328 |
| C61 | C71 | 1.427314 |
| C62 | H144 | 1.091809 |
| C62 | H145 | 1.092102 |
| C62 | C81 | 1.522301 |
| C63 | C65 | 1.539226 |
| C64 | C78 | 1.541524 |
| C64 | H146 | 1.100147 |
| C64 | C80 | 1.532975 |
| C65 | C83 | 1.551121 |
| C65 | H148 | 1.095385 |
| C66 | H149 | 1.092126 |
| C66 | C79 | 1.526095 |
| C66 | H150 | 1.093506 |
| C69 | C73 | 1.548346 |
| C69 | H151 | 1.096068 |
| C69 | C82 | 1.531046 |
| C71 | C76 | 1.416598 |
| C71 | C85 | 1.398872 |
| C74 | H154 | 1.089025 |
| C74 | H156 | 1.085994 |
| C74 | H155 | 1.086573 |
| C76 | C87 | 1.389191 |
| C77 | H157 | 1.073443 |
| C79 | H158 | 1.091593 |
| C79 | C90 | 1.523905 |
| C79 | H159 | 1.094411 |
| C80 | H162 | 1.094801 |
| C80 | H161 | 1.093520 |
| C80 | C95 | 1.524085 |
| C81 | C89 | 1.478900 |
| C82 | H163 | 1.094663 |
| C82 | H164 | 1.090344 |
| C82 | C99 | 1.532288 |
| C83 | H166 | 1.095303 |
| C83 | H167 | 1.101466 |
| C84 | H168 | 1.095718 |
| C84 | C92 | 1.539076 |
| C84 | C86 | 1.541399 |
| C85 | C93 | 1.380104 |
| C85 | H170 | 1.079365 |
| C86 | H171 | 1.089392 |
| C86 | H172 | 1.092542 |
| C86 | C91 | 1.528824 |
| C87 | C96 | 1.382112 |
| C87 | H174 | 1.080515 |
| C88 | H176 | 1.087808 |
| C88 | C94 | 1.538439 |
| C88 | H175 | 1.095551 |
| C89 | C101 | 1.410784 |
| C89 | C103 | 1.396787 |
| C90 | H179 | 1.087534 |
| C90 | H178 | 1.087315 |
| C90 | H177 | 1.087769 |
| C91 | H180 | 1.092932 |
| C91 | H181 | 1.090831 |
| C91 | C100 | 1.524620 |
| C93 | H183 | 1.080090 |
| C93 | C96 | 1.396012 |
| C96 | H185 | 1.080105 |
| C97 | H184 | 1.098011 |
| C97 | C105 | 1.526944 |
| C97 | C104 | 1.534601 |
| C98 | C102 | 1.530382 |
| C100 | H187 | 1.089405 |
| C100 | H188 | 1.091490 |
| C101 | C108 | 1.401785 |
| C102 | H189 | 1.096979 |
| C102 | H190 | 1.095898 |
| C103 | H191 | 1.079753 |
| C103 | C110 | 1.376849 |
| C104 | H193 | 1.094754 |
| C104 | H192 | 1.089790 |
| C104 | C115 | 1.584291 |
| C106 | C111 | 1.551632 |
| C106 | H195 | 1.095862 |
| C106 | C114 | 1.521613 |
| C107 | C113 | 1.529811 |
| C107 | H196 | 1.094508 |
| C107 | C109 | 1.535326 |
| C108 | H199 | 1.081127 |
| C108 | C112 | 1.375220 |
| C110 | H200 | 1.079442 |
| C110 | C112 | 1.388332 |
| C112 | H204 | 1.081586 |
| C113 | C116 | 1.579535 |
| C113 | H206 | 1.090475 |
| C113 | H205 | 1.092569 |
| C114 | H209 | 1.086710 |
| C114 | H210 | 1.087819 |
| C114 | H211 | 1.088204 |
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 | -360.6517697483 | Eh |
| SCC Energy | -364.7294329948 | Eh |
| Isotropic ES | 1.3463333082 | Eh |
| Anisotropic ES | -0.0274322965 | Eh |
| Anisotropic XC | 0.0698658959 | Eh |
| Dispersion | -0.3108710974 | Eh |
| Repulsion Energy | 4.0776632465 | Eh |
| Additional Restraining | 0 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.0007009457 | Eh/Bohr |
| HOMO-LUMO Gap | 0.159082 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -16.1453 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 2.030 | -19.474 | -2.576 | 19.748 |
| full | 1.749 | -19.194 | -1.731 | 49.186 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | 76.168 | -130.837 | -128.341 | 258.954 | -24.901 | 52.173 |
| q+dip | 67.145 | -145.840 | -122.795 | 272.121 | -21.355 | 55.650 |
| full | 65.611 | -145.545 | -119.335 | 271.412 | -23.461 | 53.723 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 854.384 | s |
| CPU time | 854.331 | s |
| End time | 2026-02-06T14:23:52.748 |
Report data
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