GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Telavancin +1 Lipo-glyco-peptides - Telavancin +1 freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499936 |
| Program: | xtb 6.7.1 (edcfbbe) |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C80H107Cl2N11O27P |
| Calculation type: | Geometry optimization Frequency calculation |
| Method: | GFN2-xTB |
ATOM INFO
Bond distances
| Atom1 | Atom2 | Distance [Å] |
|---|---|---|
| Cl1 | C79 | 1.732089 |
| Cl2 | C81 | 1.724035 |
| P3 | O28 | 1.487151 |
| P3 | C124 | 1.916398 |
| P3 | O29 | 1.617295 |
| P3 | O30 | 1.484324 |
| O4 | C48 | 1.388731 |
| O4 | C49 | 1.420079 |
| O5 | C48 | 1.415142 |
| O5 | C51 | 1.403129 |
| O6 | C46 | 1.413567 |
| O6 | H144 | 0.966188 |
| O7 | C54 | 1.397901 |
| O7 | C57 | 1.420667 |
| O8 | H149 | 0.964818 |
| O8 | C52 | 1.416133 |
| O9 | C54 | 1.407356 |
| O9 | C60 | 1.369539 |
| O10 | C55 | 1.395406 |
| O10 | H150 | 0.968115 |
| O11 | C59 | 1.409551 |
| O11 | H154 | 0.962922 |
| O12 | C63 | 1.371660 |
| O12 | C73 | 1.377760 |
| O13 | C74 | 1.384336 |
| O13 | C64 | 1.397916 |
| O14 | C75 | 1.213969 |
| O15 | C78 | 1.220185 |
| O16 | C92 | 1.404006 |
| O16 | H198 | 0.976055 |
| O17 | H199 | 0.963322 |
| O17 | C93 | 1.418960 |
| O18 | C97 | 1.217252 |
| O19 | C99 | 1.218510 |
| O20 | C101 | 1.220638 |
| O21 | C104 | 1.221581 |
| O22 | C107 | 1.226675 |
| O23 | H219 | 0.967282 |
| O23 | C112 | 1.356774 |
| O24 | H223 | 0.966908 |
| O24 | C115 | 1.367871 |
| O25 | C118 | 1.249688 |
| O26 | C119 | 1.355466 |
| O26 | H225 | 0.965236 |
| O27 | C118 | 1.211294 |
| O29 | H228 | 0.956094 |
| N31 | H133 | 1.010719 |
| N31 | C56 | 1.452002 |
| N31 | C45 | 1.461923 |
| N32 | H151 | 1.006121 |
| N32 | C61 | 1.485469 |
| N32 | C58 | 1.481296 |
| N32 | H33 | 1.005537 |
| N34 | C78 | 1.331834 |
| N34 | H168 | 1.021787 |
| N34 | C70 | 1.453293 |
| N35 | C75 | 1.342527 |
| N35 | H173 | 1.011225 |
| N35 | C84 | 1.440861 |
| N36 | H190 | 1.020762 |
| N36 | C99 | 1.328051 |
| N36 | C83 | 1.453278 |
| N37 | C97 | 1.337305 |
| N37 | C94 | 1.443113 |
| N37 | H191 | 1.041036 |
| N38 | C107 | 1.319088 |
| N38 | H195 | 1.009468 |
| N38 | C95 | 1.455854 |
| N39 | C101 | 1.348686 |
| N39 | C106 | 1.445102 |
| N39 | H200 | 1.010934 |
| N40 | H209 | 1.005591 |
| N40 | C104 | 1.335771 |
| N40 | H208 | 1.008420 |
| N41 | H210 | 1.020098 |
| N41 | H42 | 1.082268 |
| N41 | C109 | 1.495726 |
| N41 | C123 | 1.474106 |
| N43 | C124 | 1.463311 |
| N43 | H44 | 1.006684 |
| N43 | C122 | 1.472688 |
| N43 | H224 | 1.006068 |
| C45 | C50 | 1.537978 |
| C45 | C47 | 1.536186 |
| C45 | C46 | 1.564674 |
| C46 | C49 | 1.553471 |
| C46 | H125 | 1.101294 |
| C47 | C48 | 1.534343 |
| C47 | H126 | 1.089808 |
| C47 | H127 | 1.090322 |
| C48 | H128 | 1.100536 |
| C49 | H129 | 1.098954 |
| C49 | C53 | 1.524797 |
| C50 | H130 | 1.086970 |
| C50 | H132 | 1.085879 |
| C50 | H131 | 1.086425 |
| C51 | C52 | 1.539546 |
| C51 | H134 | 1.094668 |
| C51 | C54 | 1.557686 |
| C52 | H135 | 1.096659 |
| C52 | C55 | 1.543581 |
| C53 | H137 | 1.088068 |
| C53 | H138 | 1.086509 |
| C53 | H136 | 1.086999 |
| C54 | H139 | 1.099193 |
| C55 | C57 | 1.537699 |
| C55 | H140 | 1.107045 |
| C56 | H142 | 1.098466 |
| C56 | H141 | 1.090334 |
| C56 | C58 | 1.529096 |
| C57 | H143 | 1.095444 |
| C57 | C59 | 1.528080 |
| C58 | H146 | 1.090678 |
| C58 | H145 | 1.092060 |
| C59 | H147 | 1.099787 |
| C59 | H148 | 1.095839 |
| C60 | C64 | 1.404786 |
| C60 | C63 | 1.401110 |
| C61 | H152 | 1.090891 |
| C61 | H153 | 1.097749 |
| C61 | C62 | 1.522479 |
| C62 | H155 | 1.091722 |
| C62 | H156 | 1.088913 |
| C62 | C65 | 1.530815 |
| C63 | C66 | 1.387887 |
| C64 | C67 | 1.387726 |
| C65 | H158 | 1.091364 |
| C65 | H157 | 1.091895 |
| C65 | C69 | 1.527193 |
| C66 | H159 | 1.081617 |
| C66 | C68 | 1.383010 |
| C67 | C68 | 1.383155 |
| C67 | H160 | 1.074408 |
| C68 | C70 | 1.517255 |
| C69 | H161 | 1.093396 |
| C69 | H162 | 1.090797 |
| C69 | C71 | 1.530506 |
| C70 | H163 | 1.094919 |
| C70 | C75 | 1.534209 |
| C71 | H165 | 1.090211 |
| C71 | H164 | 1.091609 |
| C71 | C72 | 1.529050 |
| C72 | H167 | 1.092625 |
| C72 | H166 | 1.094497 |
| C72 | C76 | 1.529860 |
| C73 | C79 | 1.395169 |
| C73 | C80 | 1.393177 |
| C74 | C82 | 1.391075 |
| C74 | C81 | 1.397565 |
| C76 | H170 | 1.093742 |
| C76 | H169 | 1.090659 |
| C76 | C77 | 1.527244 |
| C77 | H172 | 1.093436 |
| C77 | H171 | 1.090838 |
| C77 | C91 | 1.529235 |
| C78 | C83 | 1.547918 |
| C79 | C87 | 1.380540 |
| C80 | C88 | 1.380544 |
| C80 | H174 | 1.079320 |
| C81 | C89 | 1.382486 |
| C82 | C90 | 1.381937 |
| C82 | H175 | 1.075325 |
| C83 | H176 | 1.098522 |
| C83 | C96 | 1.542918 |
| C84 | H177 | 1.093457 |
| C84 | C98 | 1.509544 |
| C84 | C97 | 1.548478 |
| C85 | C88 | 1.384150 |
| C85 | C87 | 1.385801 |
| C85 | C92 | 1.500813 |
| C86 | C93 | 1.510962 |
| C86 | C89 | 1.388276 |
| C86 | C90 | 1.389402 |
| C87 | H178 | 1.076107 |
| C88 | H179 | 1.078216 |
| C89 | H180 | 1.076525 |
| C90 | H181 | 1.078818 |
| C91 | H183 | 1.092376 |
| C91 | C100 | 1.524242 |
| C91 | H182 | 1.092876 |
| C92 | H184 | 1.099931 |
| C92 | C94 | 1.576640 |
| C93 | C95 | 1.553032 |
| C93 | H185 | 1.100173 |
| C94 | C101 | 1.546981 |
| C94 | H186 | 1.095097 |
| C95 | H187 | 1.097498 |
| C95 | C99 | 1.549461 |
| C96 | H189 | 1.088343 |
| C96 | H188 | 1.091989 |
| C96 | C104 | 1.519859 |
| C98 | C102 | 1.387524 |
| C98 | C103 | 1.390672 |
| C100 | H194 | 1.087709 |
| C100 | H193 | 1.087366 |
| C100 | H192 | 1.086840 |
| C102 | H196 | 1.079141 |
| C102 | C105 | 1.390728 |
| C103 | H197 | 1.078858 |
| C103 | C111 | 1.380630 |
| C105 | C112 | 1.402748 |
| C105 | C108 | 1.484783 |
| C106 | C110 | 1.485632 |
| C106 | H201 | 1.092300 |
| C106 | C118 | 1.637514 |
| C107 | C109 | 1.559991 |
| C108 | C115 | 1.399921 |
| C108 | C110 | 1.405517 |
| C109 | H202 | 1.095583 |
| C109 | C113 | 1.531658 |
| C110 | C116 | 1.393844 |
| C111 | H203 | 1.077894 |
| C111 | C112 | 1.392825 |
| C113 | C114 | 1.538474 |
| C113 | H205 | 1.087963 |
| C113 | H204 | 1.091202 |
| C114 | C121 | 1.526139 |
| C114 | H206 | 1.096052 |
| C114 | C120 | 1.526861 |
| C115 | C117 | 1.394090 |
| C116 | H207 | 1.079432 |
| C116 | C119 | 1.384187 |
| C117 | C119 | 1.394710 |
| C117 | C122 | 1.503585 |
| C120 | H211 | 1.085955 |
| C120 | H212 | 1.086951 |
| C120 | H213 | 1.087280 |
| C121 | H214 | 1.087797 |
| C121 | H215 | 1.088211 |
| C121 | H216 | 1.086486 |
| C122 | H217 | 1.094575 |
| C122 | H218 | 1.091033 |
| C123 | H222 | 1.090480 |
| C123 | H220 | 1.086480 |
| C123 | H221 | 1.088382 |
| C124 | H226 | 1.087168 |
| C124 | H227 | 1.087359 |
MOLECULAR INFO
| Charge: | 1 |
| Spin polarization: | 1 |
| Multiplicity: | 2 |
JOB |
Calculation Setup
| Parameter | Value |
|---|---|
| program call | xtb xtbopt.xyz --ohess --charge +1 --uhf 1 --input constraints.inp |
| 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 | -379.3854738925 | Eh |
| SCC Energy | -383.6456407607 | Eh |
| Isotropic ES | 0.8899377542 | Eh |
| Anisotropic ES | -0.044977477 | Eh |
| Anisotropic XC | 0.064340579 | Eh |
| Dispersion | -0.3342794579 | Eh |
| Repulsion Energy | 4.2596325442 | Eh |
| Additional Restraining | 0.000534324 | Eh |
| Property | Value | Units |
|---|---|---|
| Gradient Norm | 0.00038367 | Eh/Bohr |
| HOMO-LUMO Gap | 0.935136 | eV |
Orbital Energies
| # | Occupation | Energy (eV) |
|---|---|---|
| 1 | 2.0000 | -31.0367 |
Multipole molecular moments
Dipole moment
| Type | X | Y | Z | Total (D) |
|---|---|---|---|---|
| q only | 13.805 | -2.952 | 7.297 | 15.891 |
| full | 14.562 | -3.162 | 8.191 | 43.219 |
Quadrupole moment (Traceless)
| Type | XX | XY | YY | XZ | YZ | ZZ |
|---|---|---|---|---|---|---|
| q only | -46.883 | -84.291 | -59.997 | 128.683 | -26.723 | 106.880 |
| q+dip | -47.337 | -89.437 | -49.157 | 122.744 | -21.869 | 96.494 |
| full | -48.130 | -88.922 | -46.237 | 117.902 | -22.547 | 94.367 |
Timings
| Property | Value | Units |
|---|---|---|
| Wall time | 1264.628 | s |
| CPU time | 1264.575 | s |
| End time | 2026-03-06T16:27:38.207 |
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